Molecule SMILES: OC12CC1C1(NC21)C=O
Rotational constants A, B, C (GHz): 3.87098, 1.1693, 1.14386
Dipole moment mu (Debye): 2.7131
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1097.0988
Zero-point vibrational energy (Hartree): 0.12286
Internal energy at 0 K (Hartree): -437.802312
Internal energy at 298.15 K (Hartree): -437.794524
Enthalpy at 298.15 K (Hartree): -437.79358
Free energy at 298.15 K (Hartree): -437.834333
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1573.00818575
Atomization energy at 298.15 K (kcal/mol): -1582.341754616
Atomization enthalpy at 298.15 K (kcal/mol): -1591.231674619
Atomization free energy at 298.15 K (kcal/mol): -1463.3390653291