Molecule SMILES: OC1C=CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.13085, 1.83475, 1.19047
Dipole moment mu (Debye): 2.9887
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1045.746
Zero-point vibrational energy (Hartree): 0.135413
Internal energy at 0 K (Hartree): -458.936463
Internal energy at 298.15 K (Hartree): -458.928249
Enthalpy at 298.15 K (Hartree): -458.927305
Free energy at 298.15 K (Hartree): -458.969303
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1669.1174641901
Atomization energy at 298.15 K (kcal/mol): -1679.0722669661
Atomization enthalpy at 298.15 K (kcal/mol): -1688.555182974
Atomization free energy at 298.15 K (kcal/mol): -1553.328876001