Molecule SMILES: CC(O)C1=C(O)NC=C1
Rotational constants A, B, C (GHz): 2.62194, 1.46447, 0.97097
Dipole moment mu (Debye): 1.2597
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.1778
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1189.5773
Zero-point vibrational energy (Hartree): 0.148337
Internal energy at 0 K (Hartree): -439.123444
Internal energy at 298.15 K (Hartree): -439.114788
Enthalpy at 298.15 K (Hartree): -439.113844
Free energy at 298.15 K (Hartree): -439.156584
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1774.1787860241
Atomization energy at 298.15 K (kcal/mol): -1784.744782566
Atomization enthalpy at 298.15 K (kcal/mol): -1794.820694579
Atomization free energy at 298.15 K (kcal/mol): -1651.840886402