Molecule SMILES: OC12CC1N1CC21C=O
Rotational constants A, B, C (GHz): 2.9705, 1.55396, 1.17231
Dipole moment mu (Debye): 2.8691
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1028.2094
Zero-point vibrational energy (Hartree): 0.122351
Internal energy at 0 K (Hartree): -437.792424
Internal energy at 298.15 K (Hartree): -437.784536
Enthalpy at 298.15 K (Hartree): -437.783592
Free energy at 298.15 K (Hartree): -437.824636
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1566.803376758
Atomization energy at 298.15 K (kcal/mol): -1576.074194724
Atomization enthalpy at 298.15 K (kcal/mol): -1584.964114727
Atomization free energy at 298.15 K (kcal/mol): -1457.254110556