Molecule SMILES: Cc1c(cc(n1C)O)O
Rotational constants A, B, C (GHz): 2.42976, 1.54632, 0.95627
Dipole moment mu (Debye): 1.8557
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.161
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1200.1201
Zero-point vibrational energy (Hartree): 0.145324
Internal energy at 0 K (Hartree): -439.115991
Internal energy at 298.15 K (Hartree): -439.105476
Enthalpy at 298.15 K (Hartree): -439.104532
Free energy at 298.15 K (Hartree): -439.152701
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1769.5019614471
Atomization energy at 298.15 K (kcal/mol): -1778.901418758
Atomization enthalpy at 298.15 K (kcal/mol): -1788.977330771
Atomization free energy at 298.15 K (kcal/mol): -1649.404268955