Molecule SMILES: CNc1c([nH]c(n1)N)O
Rotational constants A, B, C (GHz): 2.54083, 1.33201, 0.91931
Dipole moment mu (Debye): 1.5406
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1255.8826
Zero-point vibrational energy (Hartree): 0.137524
Internal energy at 0 K (Hartree): -451.348763
Internal energy at 298.15 K (Hartree): -451.339596
Enthalpy at 298.15 K (Hartree): -451.338651
Free energy at 298.15 K (Hartree): -451.382585
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1606.089205212
Atomization energy at 298.15 K (kcal/mol): -1615.444736893
Atomization enthalpy at 298.15 K (kcal/mol): -1624.9270253921
Atomization free energy at 298.15 K (kcal/mol): -1490.196450529