Molecule SMILES: CN1CC1C1CC1C=O
Rotational constants A, B, C (GHz): 3.54825, 0.89121, 0.77044
Dipole moment mu (Debye): 3.0179
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1495.9045
Zero-point vibrational energy (Hartree): 0.169431
Internal energy at 0 K (Hartree): -403.108027
Internal energy at 298.15 K (Hartree): -403.098714
Enthalpy at 298.15 K (Hartree): -403.09777
Free energy at 298.15 K (Hartree): -403.143031
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1900.83771262
Atomization energy at 298.15 K (kcal/mol): -1912.769168746
Atomization enthalpy at 298.15 K (kcal/mol): -1924.031072769
Atomization free energy at 298.15 K (kcal/mol): -1766.554551674