Molecule SMILES: CC1C(CCC=O)N1C
Rotational constants A, B, C (GHz): 3.14951, 0.75006, 0.71159
Dipole moment mu (Debye): 2.4962
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1683.3037
Zero-point vibrational energy (Hartree): 0.191227
Internal energy at 0 K (Hartree): -404.325758
Internal energy at 298.15 K (Hartree): -404.315072
Enthalpy at 298.15 K (Hartree): -404.314127
Free energy at 298.15 K (Hartree): -404.362676
Heat capacity at 298.15 K (cal/mol K): 37.555
Atomization energy at 0 K (kcal/mol): -2037.1232547851
Atomization energy at 298.15 K (kcal/mol): -2049.9702465421
Atomization enthalpy at 298.15 K (kcal/mol): -2062.417515066
Atomization free energy at 298.15 K (kcal/mol): -1890.6701842931