Molecule SMILES: OC1CC2CC12C1CC1
Rotational constants A, B, C (GHz): 2.8617, 1.30576, 1.07537
Dipole moment mu (Debye): 1.3326
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1206.9982
Zero-point vibrational energy (Hartree): 0.182752
Internal energy at 0 K (Hartree): -387.044307
Internal energy at 298.15 K (Hartree): -387.035624
Enthalpy at 298.15 K (Hartree): -387.03468
Free energy at 298.15 K (Hartree): -387.07806
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -2009.4570104841
Atomization energy at 298.15 K (kcal/mol): -2022.672977533
Atomization enthalpy at 298.15 K (kcal/mol): -2034.527877561
Atomization free energy at 298.15 K (kcal/mol): -1868.011461812