Molecule SMILES: CC1C2CC(O2)C1O
Rotational constants A, B, C (GHz): 3.10899, 2.28537, 1.75852
Dipole moment mu (Debye): 1.9217
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 815.0821
Zero-point vibrational energy (Hartree): 0.155268
Internal energy at 0 K (Hartree): -384.919366
Internal energy at 298.15 K (Hartree): -384.912359
Enthalpy at 298.15 K (Hartree): -384.911415
Free energy at 298.15 K (Hartree): -384.950202
Heat capacity at 298.15 K (cal/mol K): 28.077
Atomization energy at 0 K (kcal/mol): -1698.5702266141
Atomization energy at 298.15 K (kcal/mol): -1710.170985497
Atomization enthalpy at 298.15 K (kcal/mol): -1720.247525019
Atomization free energy at 298.15 K (kcal/mol): -1577.536290694