Molecule SMILES: OC1C=CC2CCC=C12
Rotational constants A, B, C (GHz): 2.86498, 1.57385, 1.10508
Dipole moment mu (Debye): 1.7129
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1107.0387
Zero-point vibrational energy (Hartree): 0.161575
Internal energy at 0 K (Hartree): -385.904287
Internal energy at 298.15 K (Hartree): -385.896749
Enthalpy at 298.15 K (Hartree): -385.895804
Free energy at 298.15 K (Hartree): -385.93609
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1921.9358202181
Atomization energy at 298.15 K (kcal/mol): -1934.093179584
Atomization enthalpy at 298.15 K (kcal/mol): -1944.761460093
Atomization free energy at 298.15 K (kcal/mol): -1792.637590768