Molecule SMILES: CC12C(O)C1C=CC2O
Rotational constants A, B, C (GHz): 1.92271, 1.83163, 1.64041
Dipole moment mu (Debye): 2.4115
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 994.8095
Zero-point vibrational energy (Hartree): 0.159257
Internal energy at 0 K (Hartree): -423.016407
Internal energy at 298.15 K (Hartree): -423.007998
Enthalpy at 298.15 K (Hartree): -423.007054
Free energy at 298.15 K (Hartree): -423.048653
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1855.6162765351
Atomization energy at 298.15 K (kcal/mol): -1867.226448053
Atomization enthalpy at 298.15 K (kcal/mol): -1877.895356071
Atomization free energy at 298.15 K (kcal/mol): -1726.3400099