Molecule SMILES: C1OC1C1=CCCOC1
Rotational constants A, B, C (GHz): 3.86681, 1.06491, 0.91038
Dipole moment mu (Debye): 1.8262
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1298.9606
Zero-point vibrational energy (Hartree): 0.160352
Internal energy at 0 K (Hartree): -423.006337
Internal energy at 298.15 K (Hartree): -422.998273
Enthalpy at 298.15 K (Hartree): -422.997329
Free energy at 298.15 K (Hartree): -423.03943
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1849.297260905
Atomization energy at 298.15 K (kcal/mol): -1861.123923028
Atomization enthalpy at 298.15 K (kcal/mol): -1871.792831046
Atomization free energy at 298.15 K (kcal/mol): -1720.552494393