Molecule SMILES: OC12CC1C=CCCC2
Rotational constants A, B, C (GHz): 2.36664, 1.71738, 1.25695
Dipole moment mu (Debye): 1.3046
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1081.1634
Zero-point vibrational energy (Hartree): 0.184113
Internal energy at 0 K (Hartree): -387.086732
Internal energy at 298.15 K (Hartree): -387.078528
Enthalpy at 298.15 K (Hartree): -387.077584
Free energy at 298.15 K (Hartree): -387.118812
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -2036.079079809
Atomization energy at 298.15 K (kcal/mol): -2049.595623669
Atomization enthalpy at 298.15 K (kcal/mol): -2061.450523697
Atomization free energy at 298.15 K (kcal/mol): -1893.58370858