Molecule SMILES: C1C2COC3OC12C=C3
Rotational constants A, B, C (GHz): 2.65559, 2.30014, 1.64117
Dipole moment mu (Debye): 1.692
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 853.0426
Zero-point vibrational energy (Hartree): 0.138198
Internal energy at 0 K (Hartree): -421.782579
Internal energy at 298.15 K (Hartree): -421.776249
Enthalpy at 298.15 K (Hartree): -421.775305
Free energy at 298.15 K (Hartree): -421.81277
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1709.2297219971
Atomization energy at 298.15 K (kcal/mol): -1720.367379238
Atomization enthalpy at 298.15 K (kcal/mol): -1729.850295246
Atomization free energy at 298.15 K (kcal/mol): -1592.034886139