Molecule SMILES: c1c(c2c([nH]1)nc[nH]2)N
Rotational constants A, B, C (GHz): 3.37049, 1.65645, 1.11386
Dipole moment mu (Debye): 2.4948
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1015.0372
Zero-point vibrational energy (Hartree): 0.116744
Internal energy at 0 K (Hartree): -413.026014
Internal energy at 298.15 K (Hartree): -413.018541
Enthalpy at 298.15 K (Hartree): -413.017597
Free energy at 298.15 K (Hartree): -413.05757
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1540.579775648
Atomization energy at 298.15 K (kcal/mol): -1549.2218295961
Atomization enthalpy at 298.15 K (kcal/mol): -1557.518753594
Atomization free energy at 298.15 K (kcal/mol): -1436.892071015