Molecule SMILES: CC1C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.69423, 2.40261, 1.79805
Dipole moment mu (Debye): 1.7728
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 819.4481
Zero-point vibrational energy (Hartree): 0.154806
Internal energy at 0 K (Hartree): -384.915094
Internal energy at 298.15 K (Hartree): -384.907826
Enthalpy at 298.15 K (Hartree): -384.906882
Free energy at 298.15 K (Hartree): -384.946129
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1695.8895081661
Atomization energy at 298.15 K (kcal/mol): -1707.3264872001
Atomization enthalpy at 298.15 K (kcal/mol): -1717.403026722
Atomization free energy at 298.15 K (kcal/mol): -1574.980446537