Molecule SMILES: OC1CC2(CC=O)NC12
Rotational constants A, B, C (GHz): 4.71173, 0.85868, 0.83177
Dipole moment mu (Debye): 2.1715
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1388.7636
Zero-point vibrational energy (Hartree): 0.146533
Internal energy at 0 K (Hartree): -439.044447
Internal energy at 298.15 K (Hartree): -439.035759
Enthalpy at 298.15 K (Hartree): -439.034815
Free energy at 298.15 K (Hartree): -439.078891
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1724.6074575511
Atomization energy at 298.15 K (kcal/mol): -1735.153373805
Atomization enthalpy at 298.15 K (kcal/mol): -1745.229285818
Atomization free energy at 298.15 K (kcal/mol): -1603.0878296651