Molecule SMILES: CC1C2CC3C(O)C3C12
Rotational constants A, B, C (GHz): 2.31471, 1.73861, 1.37386
Dipole moment mu (Debye): 1.5189
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1052.0171
Zero-point vibrational energy (Hartree): 0.183893
Internal energy at 0 K (Hartree): -387.051412
Internal energy at 298.15 K (Hartree): -387.043052
Enthalpy at 298.15 K (Hartree): -387.042108
Free energy at 298.15 K (Hartree): -387.084274
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -2013.9154619291
Atomization energy at 298.15 K (kcal/mol): -2027.3341143851
Atomization enthalpy at 298.15 K (kcal/mol): -2039.189014413
Atomization free energy at 298.15 K (kcal/mol): -1871.9108027381