Molecule SMILES: CC(O)C1=COC=C1
Rotational constants A, B, C (GHz): 4.48979, 1.49059, 1.17033
Dipole moment mu (Debye): 1.5424
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 996.9563
Zero-point vibrational energy (Hartree): 0.130772
Internal energy at 0 K (Hartree): -383.764862
Internal energy at 298.15 K (Hartree): -383.757279
Enthalpy at 298.15 K (Hartree): -383.756334
Free energy at 298.15 K (Hartree): -383.797051
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1601.9601959921
Atomization energy at 298.15 K (kcal/mol): -1611.422404203
Atomization enthalpy at 298.15 K (kcal/mol): -1620.312324206
Atomization free energy at 298.15 K (kcal/mol): -1495.146241521