Molecule SMILES: OCC1=CC2CC2OC1
Rotational constants A, B, C (GHz): 3.48562, 1.15588, 0.9534
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1248.8389
Zero-point vibrational energy (Hartree): 0.159675
Internal energy at 0 K (Hartree): -423.001988
Internal energy at 298.15 K (Hartree): -422.993557
Enthalpy at 298.15 K (Hartree): -422.992613
Free energy at 298.15 K (Hartree): -423.035236
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1846.5682242641
Atomization energy at 298.15 K (kcal/mol): -1858.164590584
Atomization enthalpy at 298.15 K (kcal/mol): -1868.833498602
Atomization free energy at 298.15 K (kcal/mol): -1717.920721647