Molecule SMILES: CCNC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.41717, 0.85851, 0.76653
Dipole moment mu (Debye): 2.0194
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1519.0494
Zero-point vibrational energy (Hartree): 0.145599
Internal energy at 0 K (Hartree): -476.268282
Internal energy at 298.15 K (Hartree): -476.25835
Enthalpy at 298.15 K (Hartree): -476.257406
Free energy at 298.15 K (Hartree): -476.304764
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1728.3900818031
Atomization energy at 298.15 K (kcal/mol): -1738.154749352
Atomization enthalpy at 298.15 K (kcal/mol): -1748.230661365
Atomization free energy at 298.15 K (kcal/mol): -1607.893293587