Molecule SMILES: O=CC1C=CCC11CN1
Rotational constants A, B, C (GHz): 2.20374, 1.68107, 1.1047
Dipole moment mu (Debye): 1.86
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1109.6567
Zero-point vibrational energy (Hartree): 0.147949
Internal energy at 0 K (Hartree): -401.938499
Internal energy at 298.15 K (Hartree): -401.930374
Enthalpy at 298.15 K (Hartree): -401.92943
Free energy at 298.15 K (Hartree): -401.971962
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1794.799986782
Atomization energy at 298.15 K (kcal/mol): -1805.6998181121
Atomization enthalpy at 298.15 K (kcal/mol): -1815.775730125
Atomization free energy at 298.15 K (kcal/mol): -1672.920796239