Molecule SMILES: Cc1cc(cc(n1)O)O
Rotational constants A, B, C (GHz): 1.95773, 1.78034, 0.93781
Dipole moment mu (Debye): 0.8258
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1192.7883
Zero-point vibrational energy (Hartree): 0.125257
Internal energy at 0 K (Hartree): -437.972151
Internal energy at 298.15 K (Hartree): -437.964117
Enthalpy at 298.15 K (Hartree): -437.963173
Free energy at 298.15 K (Hartree): -438.00477
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1679.5836868011
Atomization energy at 298.15 K (kcal/mol): -1688.762888453
Atomization enthalpy at 298.15 K (kcal/mol): -1697.652808456
Atomization free energy at 298.15 K (kcal/mol): -1570.2898167621