Molecule SMILES: CC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.55371, 2.90741, 2.1987
Dipole moment mu (Debye): 1.169
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 687.8277
Zero-point vibrational energy (Hartree): 0.148672
Internal energy at 0 K (Hartree): -309.671865
Internal energy at 298.15 K (Hartree): -309.665127
Enthalpy at 298.15 K (Hartree): -309.664182
Free energy at 298.15 K (Hartree): -309.701988
Heat capacity at 298.15 K (cal/mol K): 26.541
Atomization energy at 0 K (kcal/mol): -1583.7850253161
Atomization energy at 298.15 K (kcal/mol): -1594.666031376
Atomization enthalpy at 298.15 K (kcal/mol): -1604.149574893
Atomization free energy at 298.15 K (kcal/mol): -1471.686817556