Molecule SMILES: c1c(c2c([nH]1)[nH]cn2)N
Rotational constants A, B, C (GHz): 3.29104, 1.69371, 1.12066
Dipole moment mu (Debye): 3.9219
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1009.5758
Zero-point vibrational energy (Hartree): 0.116493
Internal energy at 0 K (Hartree): -413.018895
Internal energy at 298.15 K (Hartree): -413.011462
Enthalpy at 298.15 K (Hartree): -413.010518
Free energy at 298.15 K (Hartree): -413.050299
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1536.112539077
Atomization energy at 298.15 K (kcal/mol): -1544.779693385
Atomization enthalpy at 298.15 K (kcal/mol): -1553.076617383
Atomization free energy at 298.15 K (kcal/mol): -1432.329453076