Molecule SMILES: Cc1c(c(c([nH]1)N)O)O
Rotational constants A, B, C (GHz): 2.30376, 1.56291, 0.94229
Dipole moment mu (Debye): 1.6941
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.1647
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1205.521
Zero-point vibrational energy (Hartree): 0.134945
Internal energy at 0 K (Hartree): -455.16606
Internal energy at 298.15 K (Hartree): -455.156039
Enthalpy at 298.15 K (Hartree): -455.155095
Free energy at 298.15 K (Hartree): -455.200415
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1652.3165382241
Atomization energy at 298.15 K (kcal/mol): -1661.136804728
Atomization enthalpy at 298.15 K (kcal/mol): -1670.619720736
Atomization free energy at 298.15 K (kcal/mol): -1537.1184360041