Molecule SMILES: CC1=CC2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.64197, 1.70077, 1.2947
Dipole moment mu (Debye): 2.0914
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1034.3742
Zero-point vibrational energy (Hartree): 0.160473
Internal energy at 0 K (Hartree): -423.015176
Internal energy at 298.15 K (Hartree): -423.007371
Enthalpy at 298.15 K (Hartree): -423.006427
Free energy at 298.15 K (Hartree): -423.047111
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1854.8438129561
Atomization energy at 298.15 K (kcal/mol): -1866.8329999101
Atomization enthalpy at 298.15 K (kcal/mol): -1877.501907928
Atomization free energy at 298.15 K (kcal/mol): -1725.372391022