Molecule SMILES: Cc1c([nH]c(c1O)O)C
Rotational constants A, B, C (GHz): 2.27823, 1.54804, 0.93451
Dipole moment mu (Debye): 1.2126
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.1662
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1233.9109
Zero-point vibrational energy (Hartree): 0.145546
Internal energy at 0 K (Hartree): -439.122063
Internal energy at 298.15 K (Hartree): -439.111819
Enthalpy at 298.15 K (Hartree): -439.110875
Free energy at 298.15 K (Hartree): -439.156992
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1773.3121960951
Atomization energy at 298.15 K (kcal/mol): -1782.8817083451
Atomization enthalpy at 298.15 K (kcal/mol): -1792.9576203581
Atomization free energy at 298.15 K (kcal/mol): -1652.096910074