Molecule SMILES: CC(O)C1=CC2CC1O2
Rotational constants A, B, C (GHz): 3.47895, 1.17019, 1.03885
Dipole moment mu (Debye): 0.5018
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1207.8409
Zero-point vibrational energy (Hartree): 0.15896
Internal energy at 0 K (Hartree): -422.974565
Internal energy at 298.15 K (Hartree): -422.966271
Enthalpy at 298.15 K (Hartree): -422.965327
Free energy at 298.15 K (Hartree): -423.007708
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1829.3600449571
Atomization energy at 298.15 K (kcal/mol): -1841.04238001
Atomization enthalpy at 298.15 K (kcal/mol): -1851.711288028
Atomization free energy at 298.15 K (kcal/mol): -1700.6466538951