Molecule SMILES: O=C1OC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.178, 1.74794, 1.54506
Dipole moment mu (Debye): 5.6054
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 877.6596
Zero-point vibrational energy (Hartree): 0.115384
Internal energy at 0 K (Hartree): -457.808118
Internal energy at 298.15 K (Hartree): -457.801869
Enthalpy at 298.15 K (Hartree): -457.800924
Free energy at 298.15 K (Hartree): -457.838751
Heat capacity at 298.15 K (cal/mol K): 25.264
Atomization energy at 0 K (kcal/mol): -1588.9224414991
Atomization energy at 298.15 K (kcal/mol): -1598.3331939721
Atomization enthalpy at 298.15 K (kcal/mol): -1606.629490461
Atomization free energy at 298.15 K (kcal/mol): -1485.1199027191