Molecule SMILES: OCC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.379, 1.41327, 1.02991
Dipole moment mu (Debye): 1.6611
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1223.3984
Zero-point vibrational energy (Hartree): 0.183203
Internal energy at 0 K (Hartree): -387.080867
Internal energy at 298.15 K (Hartree): -387.072137
Enthalpy at 298.15 K (Hartree): -387.071193
Free energy at 298.15 K (Hartree): -387.11444
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -2032.3987395241
Atomization energy at 298.15 K (kcal/mol): -2045.58521365
Atomization enthalpy at 298.15 K (kcal/mol): -2057.440113678
Atomization free energy at 298.15 K (kcal/mol): -1890.840239232