Molecule SMILES: Cc1c(c([nH]c1O)O)C
Rotational constants A, B, C (GHz): 2.246, 1.55745, 0.93274
Dipole moment mu (Debye): 1.2116
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1229.9201
Zero-point vibrational energy (Hartree): 0.144839
Internal energy at 0 K (Hartree): -439.122802
Internal energy at 298.15 K (Hartree): -439.112198
Enthalpy at 298.15 K (Hartree): -439.111253
Free energy at 298.15 K (Hartree): -439.158447
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -1773.775925246
Atomization energy at 298.15 K (kcal/mol): -1783.119534256
Atomization enthalpy at 298.15 K (kcal/mol): -1793.19481876
Atomization free energy at 298.15 K (kcal/mol): -1653.0099356691