Molecule SMILES: O=C1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 3.48907, 1.8511, 1.57406
Dipole moment mu (Debye): 5.1266
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 815.6306
Zero-point vibrational energy (Hartree): 0.095741
Internal energy at 0 K (Hartree): -361.462314
Internal energy at 298.15 K (Hartree): -361.455698
Enthalpy at 298.15 K (Hartree): -361.454753
Free energy at 298.15 K (Hartree): -361.493347
Heat capacity at 298.15 K (cal/mol K): 24.604
Atomization energy at 0 K (kcal/mol): -1400.522904393
Atomization energy at 298.15 K (kcal/mol): -1407.926255575
Atomization enthalpy at 298.15 K (kcal/mol): -1415.037187563
Atomization free energy at 298.15 K (kcal/mol): -1312.987908929