Molecule SMILES: CC1CCC(=NO)C1C
Rotational constants A, B, C (GHz): 3.05097, 1.10541, 0.90727
Dipole moment mu (Debye): 0.8338
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1359.1772
Zero-point vibrational energy (Hartree): 0.193748
Internal energy at 0 K (Hartree): -404.336793
Internal energy at 298.15 K (Hartree): -404.327176
Enthalpy at 298.15 K (Hartree): -404.326232
Free energy at 298.15 K (Hartree): -404.370949
Heat capacity at 298.15 K (cal/mol K): 36.813
Atomization energy at 0 K (kcal/mol): -2044.0478166
Atomization energy at 298.15 K (kcal/mol): -2057.5656154781
Atomization enthalpy at 298.15 K (kcal/mol): -2070.013511511
Atomization free energy at 298.15 K (kcal/mol): -1895.8615662501