Molecule SMILES: CN1C2CCC1C2=O
Rotational constants A, B, C (GHz): 2.92411, 2.3339, 1.82245
Dipole moment mu (Debye): 2.1493
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 807.2747
Zero-point vibrational energy (Hartree): 0.143501
Internal energy at 0 K (Hartree): -363.846484
Internal energy at 298.15 K (Hartree): -363.839529
Enthalpy at 298.15 K (Hartree): -363.838585
Free energy at 298.15 K (Hartree): -363.877311
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1640.907797095
Atomization energy at 298.15 K (kcal/mol): -1651.6526337021
Atomization enthalpy at 298.15 K (kcal/mol): -1661.136177219
Atomization free energy at 298.15 K (kcal/mol): -1526.501611233