Molecule SMILES: COC12CCC1C1CC21
Rotational constants A, B, C (GHz): 2.50363, 1.68227, 1.32686
Dipole moment mu (Debye): 1.1884
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1066.7017
Zero-point vibrational energy (Hartree): 0.182771
Internal energy at 0 K (Hartree): -387.024539
Internal energy at 298.15 K (Hartree): -387.016378
Enthalpy at 298.15 K (Hartree): -387.015433
Free energy at 298.15 K (Hartree): -387.056955
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1997.0524125721
Atomization energy at 298.15 K (kcal/mol): -2010.595939319
Atomization enthalpy at 298.15 K (kcal/mol): -2022.450211838
Atomization free energy at 298.15 K (kcal/mol): -1854.7678843671