Molecule SMILES: CC(O)C1NC1(C)C=O
Rotational constants A, B, C (GHz): 2.6211, 1.04858, 0.94499
Dipole moment mu (Debye): 1.2128
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1352.4601
Zero-point vibrational energy (Hartree): 0.167836
Internal energy at 0 K (Hartree): -440.275788
Internal energy at 298.15 K (Hartree): -440.265343
Enthalpy at 298.15 K (Hartree): -440.264399
Free energy at 298.15 K (Hartree): -440.311616
Heat capacity at 298.15 K (cal/mol K): 37.243
Atomization energy at 0 K (kcal/mol): -1869.433397206
Atomization energy at 298.15 K (kcal/mol): -1880.653885635
Atomization enthalpy at 298.15 K (kcal/mol): -1891.915789658
Atomization free energy at 298.15 K (kcal/mol): -1735.411280004