Molecule SMILES: CC1OC2OC1(C)C=C2
Rotational constants A, B, C (GHz): 2.46783, 2.02305, 1.46366
Dipole moment mu (Debye): 1.6857
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 964.1081
Zero-point vibrational energy (Hartree): 0.159282
Internal energy at 0 K (Hartree): -423.028886
Internal energy at 298.15 K (Hartree): -423.021111
Enthalpy at 298.15 K (Hartree): -423.020167
Free energy at 298.15 K (Hartree): -423.060496
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1863.4469613461
Atomization energy at 298.15 K (kcal/mol): -1875.45497357
Atomization enthalpy at 298.15 K (kcal/mol): -1886.123881588
Atomization free energy at 298.15 K (kcal/mol): -1733.771598987