Molecule SMILES: Cc1c(c([nH]c1N)O)N
Rotational constants A, B, C (GHz): 2.32171, 1.53603, 0.93902
Dipole moment mu (Debye): 1.7631
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1222.574
Zero-point vibrational energy (Hartree): 0.147962
Internal energy at 0 K (Hartree): -435.292485
Internal energy at 298.15 K (Hartree): -435.282546
Enthalpy at 298.15 K (Hartree): -435.281602
Free energy at 298.15 K (Hartree): -435.326866
Heat capacity at 298.15 K (cal/mol K): 36.45
Atomization energy at 0 K (kcal/mol): -1719.378425054
Atomization energy at 298.15 K (kcal/mol): -1729.1387000401
Atomization enthalpy at 298.15 K (kcal/mol): -1739.214612053
Atomization free energy at 298.15 K (kcal/mol): -1597.459073935