Molecule SMILES: c1c2c([nH]c1N)nc[nH]2
Rotational constants A, B, C (GHz): 5.27385, 1.27972, 1.03318
Dipole moment mu (Debye): 2.9758
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.167
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1083.5023
Zero-point vibrational energy (Hartree): 0.116794
Internal energy at 0 K (Hartree): -413.031396
Internal energy at 298.15 K (Hartree): -413.02404
Enthalpy at 298.15 K (Hartree): -413.023096
Free energy at 298.15 K (Hartree): -413.062845
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1543.957029086
Atomization energy at 298.15 K (kcal/mol): -1552.672501587
Atomization enthalpy at 298.15 K (kcal/mol): -1560.969425585
Atomization free energy at 298.15 K (kcal/mol): -1440.20218099