Molecule SMILES: OC12CC(C1)(C2)C1CC1
Rotational constants A, B, C (GHz): 4.32292, 1.00698, 0.99631
Dipole moment mu (Debye): 1.4323
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1287.1796
Zero-point vibrational energy (Hartree): 0.182839
Internal energy at 0 K (Hartree): -387.03125
Internal energy at 298.15 K (Hartree): -387.022892
Enthalpy at 298.15 K (Hartree): -387.021948
Free energy at 298.15 K (Hartree): -387.064246
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -2001.2636254711
Atomization energy at 298.15 K (kcal/mol): -2014.6835329451
Atomization enthalpy at 298.15 K (kcal/mol): -2026.538432973
Atomization free energy at 298.15 K (kcal/mol): -1859.3430524861