Molecule SMILES: CC1=CC2C(O)C2OC1
Rotational constants A, B, C (GHz): 2.95014, 1.34461, 1.21038
Dipole moment mu (Debye): 2.2549
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1120.5314
Zero-point vibrational energy (Hartree): 0.159569
Internal energy at 0 K (Hartree): -423.010536
Internal energy at 298.15 K (Hartree): -423.002283
Enthalpy at 298.15 K (Hartree): -423.001339
Free energy at 298.15 K (Hartree): -423.043134
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1851.9321711961
Atomization energy at 298.15 K (kcal/mol): -1863.640234118
Atomization enthalpy at 298.15 K (kcal/mol): -1874.309142136
Atomization free energy at 298.15 K (kcal/mol): -1722.8767877291