Molecule SMILES: CC1C2NC(C2O)C1=O
Rotational constants A, B, C (GHz): 2.64863, 1.48104, 1.25248
Dipole moment mu (Debye): 2.4055
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1060.7963
Zero-point vibrational energy (Hartree): 0.148914
Internal energy at 0 K (Hartree): -439.07238
Internal energy at 298.15 K (Hartree): -439.06453
Enthalpy at 298.15 K (Hartree): -439.063585
Free energy at 298.15 K (Hartree): -439.104526
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1742.1356664481
Atomization energy at 298.15 K (kcal/mol): -1753.207435244
Atomization enthalpy at 298.15 K (kcal/mol): -1763.282719748
Atomization free energy at 298.15 K (kcal/mol): -1619.1740228801