Molecule SMILES: c1c2c(c([nH]1)N)nc[nH]2
Rotational constants A, B, C (GHz): 3.41014, 1.64393, 1.11574
Dipole moment mu (Debye): 2.4722
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1014.324
Zero-point vibrational energy (Hartree): 0.116689
Internal energy at 0 K (Hartree): -413.024153
Internal energy at 298.15 K (Hartree): -413.016619
Enthalpy at 298.15 K (Hartree): -413.015675
Free energy at 298.15 K (Hartree): -413.056622
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1539.411981399
Atomization energy at 298.15 K (kcal/mol): -1548.015757298
Atomization enthalpy at 298.15 K (kcal/mol): -1556.312681296
Atomization free energy at 298.15 K (kcal/mol): -1436.297192483