Molecule SMILES: NC(=O)C(O)CC=O
Rotational constants A, B, C (GHz): 4.09813, 1.14581, 0.95362
Dipole moment mu (Debye): 3.6051
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1152.1187
Zero-point vibrational energy (Hartree): 0.116425
Internal energy at 0 K (Hartree): -436.976506
Internal energy at 298.15 K (Hartree): -436.967535
Enthalpy at 298.15 K (Hartree): -436.96659
Free energy at 298.15 K (Hartree): -437.011194
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1449.488686681
Atomization energy at 298.15 K (kcal/mol): -1457.190104638
Atomization enthalpy at 298.15 K (kcal/mol): -1465.487028636
Atomization free energy at 298.15 K (kcal/mol): -1350.364227496