Molecule SMILES: Cn1c(cc(c1O)O)O
Rotational constants A, B, C (GHz): 2.52011, 1.54841, 0.96715
Dipole moment mu (Debye): 1.6204
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.1564
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1149.7273
Zero-point vibrational energy (Hartree): 0.122234
Internal energy at 0 K (Hartree): -475.035535
Internal energy at 298.15 K (Hartree): -475.025657
Enthalpy at 298.15 K (Hartree): -475.024713
Free energy at 298.15 K (Hartree): -475.070321
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1582.681864494
Atomization energy at 298.15 K (kcal/mol): -1590.703312041
Atomization enthalpy at 298.15 K (kcal/mol): -1599.593232044
Atomization free energy at 298.15 K (kcal/mol): -1474.491782786