Molecule SMILES: Cc1c(c(c([nH]1)O)O)N
Rotational constants A, B, C (GHz): 2.26324, 1.58327, 0.94172
Dipole moment mu (Debye): 2.1752
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.1578
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1202.5984
Zero-point vibrational energy (Hartree): 0.13487
Internal energy at 0 K (Hartree): -455.166954
Internal energy at 298.15 K (Hartree): -455.156852
Enthalpy at 298.15 K (Hartree): -455.155908
Free energy at 298.15 K (Hartree): -455.201495
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -1652.87753127
Atomization energy at 298.15 K (kcal/mol): -1661.646969545
Atomization enthalpy at 298.15 K (kcal/mol): -1671.129885553
Atomization free energy at 298.15 K (kcal/mol): -1537.796145724