Molecule SMILES: O=C1OC2C=CCOC12
Rotational constants A, B, C (GHz): 3.35745, 1.53424, 1.17112
Dipole moment mu (Debye): 5.0744
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1006.9673
Zero-point vibrational energy (Hartree): 0.113922
Internal energy at 0 K (Hartree): -457.778849
Internal energy at 298.15 K (Hartree): -457.771857
Enthalpy at 298.15 K (Hartree): -457.770913
Free energy at 298.15 K (Hartree): -457.810664
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1570.5558805781
Atomization energy at 298.15 K (kcal/mol): -1579.5003938641
Atomization enthalpy at 298.15 K (kcal/mol): -1587.797317862
Atomization free energy at 298.15 K (kcal/mol): -1467.4950574361