Molecule SMILES: OCC1=CC2CC2(O)C1
Rotational constants A, B, C (GHz): 4.08256, 0.99573, 0.88771
Dipole moment mu (Debye): 2.1438
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1326.2068
Zero-point vibrational energy (Hartree): 0.158452
Internal energy at 0 K (Hartree): -423.012497
Internal energy at 298.15 K (Hartree): -423.003699
Enthalpy at 298.15 K (Hartree): -423.002754
Free energy at 298.15 K (Hartree): -423.045886
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1853.1627163451
Atomization energy at 298.15 K (kcal/mol): -1864.528786862
Atomization enthalpy at 298.15 K (kcal/mol): -1875.197067371
Atomization free energy at 298.15 K (kcal/mol): -1724.6036924971