Molecule SMILES: OC1C2C=CC1(O)C2O
Rotational constants A, B, C (GHz): 2.18913, 1.70223, 1.58758
Dipole moment mu (Debye): 2.9007
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 957.7424
Zero-point vibrational energy (Hartree): 0.13533
Internal energy at 0 K (Hartree): -458.921015
Internal energy at 298.15 K (Hartree): -458.912995
Enthalpy at 298.15 K (Hartree): -458.91205
Free energy at 298.15 K (Hartree): -458.952824
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1659.4237051581
Atomization energy at 298.15 K (kcal/mol): -1669.5002446801
Atomization enthalpy at 298.15 K (kcal/mol): -1678.982533179
Atomization free energy at 298.15 K (kcal/mol): -1542.9881551901