Molecule SMILES: OCC1CC2CCC=C12
Rotational constants A, B, C (GHz): 3.90316, 1.01544, 0.87722
Dipole moment mu (Debye): 1.2118
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1368.0005
Zero-point vibrational energy (Hartree): 0.18367
Internal energy at 0 K (Hartree): -387.070192
Internal energy at 298.15 K (Hartree): -387.061604
Enthalpy at 298.15 K (Hartree): -387.06066
Free energy at 298.15 K (Hartree): -387.103673
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -2025.7000809491
Atomization energy at 298.15 K (kcal/mol): -2038.975661353
Atomization enthalpy at 298.15 K (kcal/mol): -2050.830561381
Atomization free energy at 298.15 K (kcal/mol): -1884.083849829