Molecule SMILES: CC1CC(=O)CN1C
Rotational constants A, B, C (GHz): 2.7313, 1.90471, 1.41924
Dipole moment mu (Debye): 2.5073
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 959.5851
Zero-point vibrational energy (Hartree): 0.164857
Internal energy at 0 K (Hartree): -365.081091
Internal energy at 298.15 K (Hartree): -365.072763
Enthalpy at 298.15 K (Hartree): -365.071818
Free energy at 298.15 K (Hartree): -365.114022
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1787.7831811441
Atomization energy at 298.15 K (kcal/mol): -1799.4435533821
Atomization enthalpy at 298.15 K (kcal/mol): -1810.1124614
Atomization free energy at 298.15 K (kcal/mol): -1661.326312446