Molecule SMILES: CC1CN2C1C2(C)C=O
Rotational constants A, B, C (GHz): 3.8767, 1.0275, 0.97145
Dipole moment mu (Debye): 3.5523
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1299.6079
Zero-point vibrational energy (Hartree): 0.169438
Internal energy at 0 K (Hartree): -403.118275
Internal energy at 298.15 K (Hartree): -403.10917
Enthalpy at 298.15 K (Hartree): -403.108226
Free energy at 298.15 K (Hartree): -403.151907
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1907.268424852
Atomization energy at 298.15 K (kcal/mol): -1919.3304028501
Atomization enthalpy at 298.15 K (kcal/mol): -1930.592306873
Atomization free energy at 298.15 K (kcal/mol): -1772.124321558