Molecule SMILES: CC12OC3OC1C2C=C3
Rotational constants A, B, C (GHz): 3.00749, 1.86736, 1.70032
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 880.2893
Zero-point vibrational energy (Hartree): 0.13753
Internal energy at 0 K (Hartree): -421.823107
Internal energy at 298.15 K (Hartree): -421.816437
Enthalpy at 298.15 K (Hartree): -421.815493
Free energy at 298.15 K (Hartree): -421.85369
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1734.661406749
Atomization energy at 298.15 K (kcal/mol): -1745.5857109301
Atomization enthalpy at 298.15 K (kcal/mol): -1755.068626938
Atomization free energy at 298.15 K (kcal/mol): -1617.712554419