Molecule SMILES: CCOc1cocc1C
Rotational constants A, B, C (GHz): 3.0659, 1.07401, 0.80741
Dipole moment mu (Debye): 1.1827
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1430.1665
Zero-point vibrational energy (Hartree): 0.158348
Internal energy at 0 K (Hartree): -423.052572
Internal energy at 298.15 K (Hartree): -423.043259
Enthalpy at 298.15 K (Hartree): -423.042315
Free energy at 298.15 K (Hartree): -423.087192
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1878.3101395201
Atomization energy at 298.15 K (kcal/mol): -1889.3530429021
Atomization enthalpy at 298.15 K (kcal/mol): -1900.02195092
Atomization free energy at 298.15 K (kcal/mol): -1750.523579251