Molecule SMILES: CNc1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 3.25573, 1.22306, 0.90009
Dipole moment mu (Debye): 1.8386
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1261.8505
Zero-point vibrational energy (Hartree): 0.136999
Internal energy at 0 K (Hartree): -451.325742
Internal energy at 298.15 K (Hartree): -451.316178
Enthalpy at 298.15 K (Hartree): -451.315234
Free energy at 298.15 K (Hartree): -451.359806
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1591.643320523
Atomization energy at 298.15 K (kcal/mol): -1600.749731131
Atomization enthalpy at 298.15 K (kcal/mol): -1610.232647139
Atomization free energy at 298.15 K (kcal/mol): -1475.902423018