Molecule SMILES: CC1C2CC=C(C)C12O
Rotational constants A, B, C (GHz): 1.97724, 1.65377, 1.41154
Dipole moment mu (Debye): 1.3721
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1105.4174
Zero-point vibrational energy (Hartree): 0.18161
Internal energy at 0 K (Hartree): -387.095941
Internal energy at 298.15 K (Hartree): -387.086697
Enthalpy at 298.15 K (Hartree): -387.085753
Free energy at 298.15 K (Hartree): -387.129116
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -2041.85781019
Atomization energy at 298.15 K (kcal/mol): -2054.7217446901
Atomization enthalpy at 298.15 K (kcal/mol): -2066.576644718
Atomization free energy at 298.15 K (kcal/mol): -1900.0495613161