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 | 12.54 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 21.22 | 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 | 0.03 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 29.14 | J mol-1 K-1 |
| Entropy |
| Property | Value | Unit |
| Translational | 151.97 | J mol-1 K-1 |
| Rotational | 43.30 | J mol-1 K-1 |
| Vibrational | 0.00 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 195.27 | J mol-1 K-1 |
| Other Properties |
| Property | Value | Unit |
| Heat of Formation | 76.85 | 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
