Molecule SMILES: C1C=CC=CC(=O)CO1
Rotational constants A, B, C (GHz): 2.68785, 1.51684, 1.05187
Dipole moment mu (Debye): 4.0094
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1119.4594
Zero-point vibrational energy (Hartree): 0.136872
Internal energy at 0 K (Hartree): -421.83209
Internal energy at 298.15 K (Hartree): -421.824261
Enthalpy at 298.15 K (Hartree): -421.823317
Free energy at 298.15 K (Hartree): -421.864723
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1740.2983200961
Atomization energy at 298.15 K (kcal/mol): -1750.495341346
Atomization enthalpy at 298.15 K (kcal/mol): -1759.978257354
Atomization free energy at 298.15 K (kcal/mol): -1624.6358612161