Molecule SMILES: OCC1C=CC2C(O)C12
Rotational constants A, B, C (GHz): 2.78692, 1.31043, 1.15121
Dipole moment mu (Debye): 1.9063
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1133.1086
Zero-point vibrational energy (Hartree): 0.159743
Internal energy at 0 K (Hartree): -423.005242
Internal energy at 298.15 K (Hartree): -422.996781
Enthalpy at 298.15 K (Hartree): -422.995837
Free energy at 298.15 K (Hartree): -423.038168
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1848.6101385501
Atomization energy at 298.15 K (kcal/mol): -1860.1876796001
Atomization enthalpy at 298.15 K (kcal/mol): -1870.856587618
Atomization free energy at 298.15 K (kcal/mol): -1719.760578035