Molecule SMILES: C1C=CC=C(CO1)C=O
Rotational constants A, B, C (GHz): 3.37007, 1.20991, 0.91961
Dipole moment mu (Debye): 4.1361
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1226.8348
Zero-point vibrational energy (Hartree): 0.136655
Internal energy at 0 K (Hartree): -421.842208
Internal energy at 298.15 K (Hartree): -421.834297
Enthalpy at 298.15 K (Hartree): -421.833353
Free energy at 298.15 K (Hartree): -421.875084
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1746.6474561581
Atomization energy at 298.15 K (kcal/mol): -1756.79302167
Atomization enthalpy at 298.15 K (kcal/mol): -1766.275937678
Atomization free energy at 298.15 K (kcal/mol): -1631.1374819651