Molecule SMILES: CC12CN1C(C2)C=O
Rotational constants A, B, C (GHz): 4.05973, 1.53244, 1.35105
Dipole moment mu (Debye): 2.7055
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 956.0798
Zero-point vibrational energy (Hartree): 0.140951
Internal energy at 0 K (Hartree): -363.829937
Internal energy at 298.15 K (Hartree): -363.822183
Enthalpy at 298.15 K (Hartree): -363.821238
Free energy at 298.15 K (Hartree): -363.862219
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1630.524405672
Atomization energy at 298.15 K (kcal/mol): -1640.767862588
Atomization enthalpy at 298.15 K (kcal/mol): -1650.250778596
Atomization free energy at 298.15 K (kcal/mol): -1517.031245405