Molecule SMILES: CC1(O)CC1(C)C1CN1
Rotational constants A, B, C (GHz): 2.63424, 1.32732, 1.05566
Dipole moment mu (Debye): 2.9984
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1234.9135
Zero-point vibrational energy (Hartree): 0.192241
Internal energy at 0 K (Hartree): -404.30592
Internal energy at 298.15 K (Hartree): -404.295879
Enthalpy at 298.15 K (Hartree): -404.294935
Free energy at 298.15 K (Hartree): -404.340396
Heat capacity at 298.15 K (cal/mol K): 38.258
Atomization energy at 0 K (kcal/mol): -2024.6747312431
Atomization energy at 298.15 K (kcal/mol): -2037.9264663051
Atomization enthalpy at 298.15 K (kcal/mol): -2050.374362338
Atomization free energy at 298.15 K (kcal/mol): -1876.689283773