Molecule SMILES: O=C1CC=CCC11CN1
Rotational constants A, B, C (GHz): 2.54027, 1.73449, 1.1649
Dipole moment mu (Debye): 2.5313
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1061.7393
Zero-point vibrational energy (Hartree): 0.149163
Internal energy at 0 K (Hartree): -401.959362
Internal energy at 298.15 K (Hartree): -401.951553
Enthalpy at 298.15 K (Hartree): -401.950609
Free energy at 298.15 K (Hartree): -401.992182
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1807.8917070491
Atomization energy at 298.15 K (kcal/mol): -1818.989831223
Atomization enthalpy at 298.15 K (kcal/mol): -1829.065743236
Atomization free energy at 298.15 K (kcal/mol): -1685.609028219