Molecule SMILES: CN=CNC=O
Rotational constants A, B, C (GHz): 9.0195, 2.12799, 1.74027
Dipole moment mu (Debye): 4.5664
Isotropic polarizability alpha (Bohr^3): 52.58
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 680.2345
Zero-point vibrational energy (Hartree): 0.095665
Internal energy at 0 K (Hartree): -302.567313
Internal energy at 298.15 K (Hartree): -302.560613
Enthalpy at 298.15 K (Hartree): -302.559669
Free energy at 298.15 K (Hartree): -302.597876
Heat capacity at 298.15 K (cal/mol K): 22.098
Atomization energy at 0 K (kcal/mol): -1125.160032522
Atomization energy at 298.15 K (kcal/mol): -1131.620237677
Atomization enthalpy at 298.15 K (kcal/mol): -1138.140056187
Atomization free energy at 298.15 K (kcal/mol): -1048.590756833