Molecule SMILES: COCC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.49242, 1.04097, 0.76543
Dipole moment mu (Debye): 1.2116
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1463.7496
Zero-point vibrational energy (Hartree): 0.145027
Internal energy at 0 K (Hartree): -476.253755
Internal energy at 298.15 K (Hartree): -476.243639
Enthalpy at 298.15 K (Hartree): -476.242694
Free energy at 298.15 K (Hartree): -476.289778
Heat capacity at 298.15 K (cal/mol K): 35.034
Atomization energy at 0 K (kcal/mol): -1719.2742585601
Atomization energy at 298.15 K (kcal/mol): -1728.923464453
Atomization enthalpy at 298.15 K (kcal/mol): -1738.998748957
Atomization free energy at 298.15 K (kcal/mol): -1598.489443713