Thermodynamics at 298.15 K and standard pressure
| Enthalpy |
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 2.48 | kJ mol-1 |
| Vibrational | 5.62 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 14.29 | kJ mol-1 |
| Heat Capacity at Constant Pressure |
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 8.31 | J mol-1 K-1 |
| Vibrational | 2.00 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 31.10 | J mol-1 K-1 |
| Entropy |
| Property | Value | Unit |
| Translational | 157.02 | J mol-1 K-1 |
| Rotational | 55.16 | J mol-1 K-1 |
| Vibrational | 0.55 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 212.73 | J mol-1 K-1 |
| Other Properties |
| Property | Value | Unit |
| Heat of Formation | 82.51 | kJ mol-1 |
Calculation failed
SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PM3 ENERGY IS 0.0000000000 AFTER 30 ITERATIONS
