Molecule SMILES: Cc1c(cc([nH]1)O)O
Rotational constants A, B, C (GHz): 3.63877, 1.70618, 1.1701
Dipole moment mu (Debye): 1.7887
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.1637
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 972.2789
Zero-point vibrational energy (Hartree): 0.117515
Internal energy at 0 K (Hartree): -399.830898
Internal energy at 298.15 K (Hartree): -399.822059
Enthalpy at 298.15 K (Hartree): -399.821115
Free energy at 298.15 K (Hartree): -399.864518
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1494.7942089721
Atomization energy at 298.15 K (kcal/mol): -1502.5790856261
Atomization enthalpy at 298.15 K (kcal/mol): -1510.876637133
Atomization free energy at 298.15 K (kcal/mol): -1395.255593847