Molecule SMILES: CC1C2CC3CC3C12O
Rotational constants A, B, C (GHz): 2.06693, 1.75534, 1.44445
Dipole moment mu (Debye): 1.17
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1058.1971
Zero-point vibrational energy (Hartree): 0.183274
Internal energy at 0 K (Hartree): -387.061274
Internal energy at 298.15 K (Hartree): -387.052928
Enthalpy at 298.15 K (Hartree): -387.051983
Free energy at 298.15 K (Hartree): -387.093503
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -2020.1039556871
Atomization energy at 298.15 K (kcal/mol): -2033.5313932691
Atomization enthalpy at 298.15 K (kcal/mol): -2045.385665788
Atomization free energy at 298.15 K (kcal/mol): -1877.7020832991