Molecule SMILES: OC1CC=CCC2CC12
Rotational constants A, B, C (GHz): 2.23937, 1.81125, 1.32964
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1056.7608
Zero-point vibrational energy (Hartree): 0.184949
Internal energy at 0 K (Hartree): -387.083325
Internal energy at 298.15 K (Hartree): -387.07526
Enthalpy at 298.15 K (Hartree): -387.074316
Free energy at 298.15 K (Hartree): -387.115357
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -2033.9411566461
Atomization energy at 298.15 K (kcal/mol): -2047.5449242571
Atomization enthalpy at 298.15 K (kcal/mol): -2059.399824285
Atomization free energy at 298.15 K (kcal/mol): -1891.4156649851