Molecule SMILES: c1c2c(c([nH]1)N)[nH]cn2
Rotational constants A, B, C (GHz): 3.46817, 1.6159, 1.10887
Dipole moment mu (Debye): 4.0425
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1018.8752
Zero-point vibrational energy (Hartree): 0.116885
Internal energy at 0 K (Hartree): -413.021929
Internal energy at 298.15 K (Hartree): -413.014646
Enthalpy at 298.15 K (Hartree): -413.013702
Free energy at 298.15 K (Hartree): -413.05325
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1538.016401383
Atomization energy at 298.15 K (kcal/mol): -1546.777682041
Atomization enthalpy at 298.15 K (kcal/mol): -1555.074606039
Atomization free energy at 298.15 K (kcal/mol): -1434.181232135