Molecule SMILES: OC12CC(C3NC13)C2=O
Rotational constants A, B, C (GHz): 2.66272, 1.85482, 1.45653
Dipole moment mu (Debye): 1.605
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 914.7414
Zero-point vibrational energy (Hartree): 0.125294
Internal energy at 0 K (Hartree): -437.840833
Internal energy at 298.15 K (Hartree): -437.833736
Enthalpy at 298.15 K (Hartree): -437.832792
Free energy at 298.15 K (Hartree): -437.872114
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1597.180459939
Atomization energy at 298.15 K (kcal/mol): -1606.9476375241
Atomization enthalpy at 298.15 K (kcal/mol): -1615.837557527
Atomization free energy at 298.15 K (kcal/mol): -1487.0469828581