Molecule SMILES: OC12CC1NC(=O)C2=O
Rotational constants A, B, C (GHz): 2.71184, 1.74445, 1.19486
Dipole moment mu (Debye): 4.3683
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 976.6593
Zero-point vibrational energy (Hartree): 0.100708
Internal energy at 0 K (Hartree): -473.847813
Internal energy at 298.15 K (Hartree): -473.840161
Enthalpy at 298.15 K (Hartree): -473.839217
Free energy at 298.15 K (Hartree): -473.879921
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1465.22723991
Atomization energy at 298.15 K (kcal/mol): -1472.8684170031
Atomization enthalpy at 298.15 K (kcal/mol): -1480.5723449961
Atomization free energy at 298.15 K (kcal/mol): -1368.727650872