Molecule SMILES: O1C2C3OC1C=CC23
Rotational constants A, B, C (GHz): 3.35901, 3.10402, 2.57235
Dipole moment mu (Debye): 1.4576
Isotropic polarizability alpha (Bohr^3): 59.56
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 620.3831
Zero-point vibrational energy (Hartree): 0.110043
Internal energy at 0 K (Hartree): -382.525263
Internal energy at 298.15 K (Hartree): -382.520224
Enthalpy at 298.15 K (Hartree): -382.51928
Free energy at 298.15 K (Hartree): -382.554028
Heat capacity at 298.15 K (cal/mol K): 21.627
Atomization energy at 0 K (kcal/mol): -1451.952287015
Atomization energy at 298.15 K (kcal/mol): -1461.233772634
Atomization enthalpy at 298.15 K (kcal/mol): -1468.938328136
Atomization free energy at 298.15 K (kcal/mol): -1356.3607035001