Molecule SMILES: OC12CC1(C=O)C1NC21
Rotational constants A, B, C (GHz): 2.61889, 1.63454, 1.35015
Dipole moment mu (Debye): 4.6974
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 979.0418
Zero-point vibrational energy (Hartree): 0.123872
Internal energy at 0 K (Hartree): -437.82726
Internal energy at 298.15 K (Hartree): -437.819569
Enthalpy at 298.15 K (Hartree): -437.818625
Free energy at 298.15 K (Hartree): -437.859375
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1588.6632802821
Atomization energy at 298.15 K (kcal/mol): -1598.057717521
Atomization enthalpy at 298.15 K (kcal/mol): -1606.947637524
Atomization free energy at 298.15 K (kcal/mol): -1479.0531457071