Molecule SMILES: CC1C2CC(O2)C1C
Rotational constants A, B, C (GHz): 2.97787, 2.24481, 1.70066
Dipole moment mu (Debye): 1.6255
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 868.7153
Zero-point vibrational energy (Hartree): 0.178384
Internal energy at 0 K (Hartree): -348.990977
Internal energy at 298.15 K (Hartree): -348.98355
Enthalpy at 298.15 K (Hartree): -348.982605
Free energy at 298.15 K (Hartree): -349.022133
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1879.840006462
Atomization energy at 298.15 K (kcal/mol): -1892.954944562
Atomization enthalpy at 298.15 K (kcal/mol): -1904.216848585
Atomization free energy at 298.15 K (kcal/mol): -1745.8919353221