Molecule SMILES: C1OC1C1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.66104, 1.05049, 0.97223
Dipole moment mu (Debye): 3.1413
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1215.3498
Zero-point vibrational energy (Hartree): 0.13621
Internal energy at 0 K (Hartree): -421.787318
Internal energy at 298.15 K (Hartree): -421.779884
Enthalpy at 298.15 K (Hartree): -421.778939
Free energy at 298.15 K (Hartree): -421.819776
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1712.2034871481
Atomization energy at 298.15 K (kcal/mol): -1722.648374453
Atomization enthalpy at 298.15 K (kcal/mol): -1732.130662952
Atomization free energy at 298.15 K (kcal/mol): -1596.431214193