Molecule SMILES: CN=COCC(=O)C=O
Rotational constants A, B, C (GHz): 4.88962, 0.6951, 0.64482
Dipole moment mu (Debye): 2.4629
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1378
Electronic spatial extent r2 (Bohr^2): 1698.5053
Zero-point vibrational energy (Hartree): 0.119859
Internal energy at 0 K (Hartree): -475.021302
Internal energy at 298.15 K (Hartree): -475.01139
Enthalpy at 298.15 K (Hartree): -475.010446
Free energy at 298.15 K (Hartree): -475.057686
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1573.750528897
Atomization energy at 298.15 K (kcal/mol): -1581.750641138
Atomization enthalpy at 298.15 K (kcal/mol): -1590.640561141
Atomization free energy at 298.15 K (kcal/mol): -1466.563206571