Molecule SMILES: CC1C(O)CC(=O)N1C
Rotational constants A, B, C (GHz): 2.1878, 1.65581, 1.08315
Dipole moment mu (Debye): 2.8755
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1157.5307
Zero-point vibrational energy (Hartree): 0.170877
Internal energy at 0 K (Hartree): -440.336503
Internal energy at 298.15 K (Hartree): -440.327163
Enthalpy at 298.15 K (Hartree): -440.326219
Free energy at 298.15 K (Hartree): -440.370337
Heat capacity at 298.15 K (cal/mol K): 34.882
Atomization energy at 0 K (kcal/mol): -1907.5326061411
Atomization energy at 298.15 K (kcal/mol): -1919.446492015
Atomization enthalpy at 298.15 K (kcal/mol): -1930.708396038
Atomization free energy at 298.15 K (kcal/mol): -1772.259235993