Molecule SMILES: Cc1cc(cc(c1)O)O
Rotational constants A, B, C (GHz): 1.81221, 1.78984, 0.90555
Dipole moment mu (Debye): 1.939
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1242.6743
Zero-point vibrational energy (Hartree): 0.136005
Internal energy at 0 K (Hartree): -421.904211
Internal energy at 298.15 K (Hartree): -421.895664
Enthalpy at 298.15 K (Hartree): -421.89472
Free energy at 298.15 K (Hartree): -421.937794
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1785.554896685
Atomization energy at 298.15 K (kcal/mol): -1795.301366473
Atomization enthalpy at 298.15 K (kcal/mol): -1804.7842824811
Atomization free energy at 298.15 K (kcal/mol): -1670.488571355