Molecule SMILES: CC1C2CC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.21347, 1.68297, 1.38564
Dipole moment mu (Debye): 2.1652
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1063.7071
Zero-point vibrational energy (Hartree): 0.1831
Internal energy at 0 K (Hartree): -424.218622
Internal energy at 298.15 K (Hartree): -424.209959
Enthalpy at 298.15 K (Hartree): -424.209015
Free energy at 298.15 K (Hartree): -424.251113
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -1982.1653890561
Atomization energy at 298.15 K (kcal/mol): -1995.3932787761
Atomization enthalpy at 298.15 K (kcal/mol): -2007.2481788041
Atomization free energy at 298.15 K (kcal/mol): -1839.671900354