Molecule SMILES: CC1=CCC(=O)C1C#N
Rotational constants A, B, C (GHz): 1.96862, 1.82357, 1.03374
Dipole moment mu (Debye): 5.2308
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1134.2794
Zero-point vibrational energy (Hartree): 0.123434
Internal energy at 0 K (Hartree): -400.798723
Internal energy at 298.15 K (Hartree): -400.790233
Enthalpy at 298.15 K (Hartree): -400.789289
Free energy at 298.15 K (Hartree): -400.832538
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1707.4319087121
Atomization energy at 298.15 K (kcal/mol): -1716.3255937691
Atomization enthalpy at 298.15 K (kcal/mol): -1725.215513772
Atomization free energy at 298.15 K (kcal/mol): -1599.1445631091