Molecule SMILES: CC12CC=CC(O)C1O2
Rotational constants A, B, C (GHz): 2.72248, 1.55548, 1.13031
Dipole moment mu (Debye): 2.4514
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1111.727
Zero-point vibrational energy (Hartree): 0.159325
Internal energy at 0 K (Hartree): -423.028259
Internal energy at 298.15 K (Hartree): -423.019934
Enthalpy at 298.15 K (Hartree): -423.018989
Free energy at 298.15 K (Hartree): -423.060825
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1863.0535132031
Atomization energy at 298.15 K (kcal/mol): -1874.7163954771
Atomization enthalpy at 298.15 K (kcal/mol): -1885.384675986
Atomization free energy at 298.15 K (kcal/mol): -1733.9780494481