Molecule SMILES: CC1C2CC(O2)C1(C)O
Rotational constants A, B, C (GHz): 2.10542, 1.87027, 1.47021
Dipole moment mu (Debye): 1.0532
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1029.3133
Zero-point vibrational energy (Hartree): 0.182173
Internal energy at 0 K (Hartree): -424.209932
Internal energy at 298.15 K (Hartree): -424.20134
Enthalpy at 298.15 K (Hartree): -424.200396
Free energy at 298.15 K (Hartree): -424.242258
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1976.7123358461
Atomization energy at 298.15 K (kcal/mol): -1989.9847787051
Atomization enthalpy at 298.15 K (kcal/mol): -2001.8396787331
Atomization free energy at 298.15 K (kcal/mol): -1834.1153081591