Molecule SMILES: Cc1c(c(c([nH]1)N)O)N
Rotational constants A, B, C (GHz): 2.25189, 1.57374, 0.94103
Dipole moment mu (Debye): 2.1454
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1707
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1226.8611
Zero-point vibrational energy (Hartree): 0.147999
Internal energy at 0 K (Hartree): -435.291192
Internal energy at 298.15 K (Hartree): -435.281179
Enthalpy at 298.15 K (Hartree): -435.280234
Free energy at 298.15 K (Hartree): -435.325693
Heat capacity at 298.15 K (cal/mol K): 36.437
Atomization energy at 0 K (kcal/mol): -1718.5670559171
Atomization energy at 298.15 K (kcal/mol): -1728.2808952371
Atomization enthalpy at 298.15 K (kcal/mol): -1738.356179741
Atomization free energy at 298.15 K (kcal/mol): -1596.723005878