Molecule SMILES: CC12OC1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.13463, 1.78302, 1.67489
Dipole moment mu (Debye): 0.4549
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 886.6504
Zero-point vibrational energy (Hartree): 0.136579
Internal energy at 0 K (Hartree): -421.785899
Internal energy at 298.15 K (Hartree): -421.779075
Enthalpy at 298.15 K (Hartree): -421.77813
Free energy at 298.15 K (Hartree): -421.816659
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1711.313051877
Atomization energy at 298.15 K (kcal/mol): -1722.1407196721
Atomization enthalpy at 298.15 K (kcal/mol): -1731.623008171
Atomization free energy at 298.15 K (kcal/mol): -1594.47526864