Molecule SMILES: CC12CC3C1C2(C)C3O
Rotational constants A, B, C (GHz): 2.62897, 1.67359, 1.20211
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1097.7817
Zero-point vibrational energy (Hartree): 0.181743
Internal energy at 0 K (Hartree): -387.048267
Internal energy at 298.15 K (Hartree): -387.03946
Enthalpy at 298.15 K (Hartree): -387.038516
Free energy at 298.15 K (Hartree): -387.080897
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -2011.9419461241
Atomization energy at 298.15 K (kcal/mol): -2025.0801020571
Atomization enthalpy at 298.15 K (kcal/mol): -2036.935002085
Atomization free energy at 298.15 K (kcal/mol): -1869.7917048451