Molecule SMILES: CC1C2CC(C)(O)C1O2
Rotational constants A, B, C (GHz): 2.40852, 1.74615, 1.34143
Dipole moment mu (Debye): 1.6271
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1054.6096
Zero-point vibrational energy (Hartree): 0.182148
Internal energy at 0 K (Hartree): -424.210356
Internal energy at 298.15 K (Hartree): -424.201696
Enthalpy at 298.15 K (Hartree): -424.200751
Free energy at 298.15 K (Hartree): -424.242768
Heat capacity at 298.15 K (cal/mol K): 34.755
Atomization energy at 0 K (kcal/mol): -1976.9783996621
Atomization energy at 298.15 K (kcal/mol): -1990.2081719091
Atomization enthalpy at 298.15 K (kcal/mol): -2002.0624444281
Atomization free energy at 298.15 K (kcal/mol): -1834.4353377491