Molecule SMILES: OCC1=CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.78191, 1.13886, 1.01865
Dipole moment mu (Debye): 1.0138
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1207.6653
Zero-point vibrational energy (Hartree): 0.160775
Internal energy at 0 K (Hartree): -423.006082
Internal energy at 298.15 K (Hartree): -422.998322
Enthalpy at 298.15 K (Hartree): -422.997378
Free energy at 298.15 K (Hartree): -423.038356
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1849.1372461101
Atomization energy at 298.15 K (kcal/mol): -1861.1546709691
Atomization enthalpy at 298.15 K (kcal/mol): -1871.823578987
Atomization free energy at 298.15 K (kcal/mol): -1719.8785497271