Molecule SMILES: N=COCC(=O)C=O
Rotational constants A, B, C (GHz): 6.91107, 0.97383, 0.8838
Dipole moment mu (Debye): 4.1255
Isotropic polarizability alpha (Bohr^3): 58.23
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.1123
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 1210.0393
Zero-point vibrational energy (Hartree): 0.091969
Internal energy at 0 K (Hartree): -435.727751
Internal energy at 298.15 K (Hartree): -435.719286
Enthalpy at 298.15 K (Hartree): -435.718342
Free energy at 298.15 K (Hartree): -435.762112
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1293.7353053001
Atomization energy at 298.15 K (kcal/mol): -1299.9771373231
Atomization enthalpy at 298.15 K (kcal/mol): -1307.08869682
Atomization free energy at 298.15 K (kcal/mol): -1207.776612444