Molecule SMILES: CN=COCC#N
Rotational constants A, B, C (GHz): 6.67807, 1.25977, 1.1124
Dipole moment mu (Debye): 3.2336
Isotropic polarizability alpha (Bohr^3): 58.72
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1016.6451
Zero-point vibrational energy (Hartree): 0.100151
Internal energy at 0 K (Hartree): -340.631134
Internal energy at 298.15 K (Hartree): -340.623369
Enthalpy at 298.15 K (Hartree): -340.622425
Free energy at 298.15 K (Hartree): -340.664052
Heat capacity at 298.15 K (cal/mol K): 25.46
Atomization energy at 0 K (kcal/mol): -1261.360233463
Atomization energy at 298.15 K (kcal/mol): -1268.041321786
Atomization enthalpy at 298.15 K (kcal/mol): -1275.153508792
Atomization free energy at 298.15 K (kcal/mol): -1177.141623064