Molecule SMILES: COCC1=CCOC1
Rotational constants A, B, C (GHz): 6.36613, 1.03498, 0.91056
Dipole moment mu (Debye): 2.2094
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1269.1213
Zero-point vibrational energy (Hartree): 0.15287
Internal energy at 0 K (Hartree): -384.926466
Internal energy at 298.15 K (Hartree): -384.917925
Enthalpy at 298.15 K (Hartree): -384.916981
Free energy at 298.15 K (Hartree): -384.960465
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1703.0255405141
Atomization energy at 298.15 K (kcal/mol): -1713.663700591
Atomization enthalpy at 298.15 K (kcal/mol): -1723.740240113
Atomization free energy at 298.15 K (kcal/mol): -1583.9764155611