Molecule SMILES: C1C2CC1C1CC(C2)O1
Rotational constants A, B, C (GHz): 2.67141, 1.91671, 1.68174
Dipole moment mu (Debye): 1.5112
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 931.2328
Zero-point vibrational energy (Hartree): 0.187289
Internal energy at 0 K (Hartree): -387.063498
Internal energy at 298.15 K (Hartree): -387.057015
Enthalpy at 298.15 K (Hartree): -387.056071
Free energy at 298.15 K (Hartree): -387.093806
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -2021.499535703
Atomization energy at 298.15 K (kcal/mol): -2036.0960225521
Atomization enthalpy at 298.15 K (kcal/mol): -2047.95092258
Atomization free energy at 298.15 K (kcal/mol): -1877.892218526