Molecule SMILES: CC1(O)C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.54482, 1.53739, 1.2993
Dipole moment mu (Debye): 1.9538
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1055.5905
Zero-point vibrational energy (Hartree): 0.158282
Internal energy at 0 K (Hartree): -423.010719
Internal energy at 298.15 K (Hartree): -423.002026
Enthalpy at 298.15 K (Hartree): -423.001081
Free energy at 298.15 K (Hartree): -423.04329
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1852.0470053431
Atomization energy at 298.15 K (kcal/mol): -1863.478964305
Atomization enthalpy at 298.15 K (kcal/mol): -1874.147244814
Atomization free energy at 298.15 K (kcal/mol): -1722.974679133