Molecule SMILES: c1c(c2cn[nH]c2[nH]1)N
Rotational constants A, B, C (GHz): 3.37876, 1.61798, 1.09627
Dipole moment mu (Debye): 3.3951
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1025.3506
Zero-point vibrational energy (Hartree): 0.116594
Internal energy at 0 K (Hartree): -413.003137
Internal energy at 298.15 K (Hartree): -412.995632
Enthalpy at 298.15 K (Hartree): -412.994688
Free energy at 298.15 K (Hartree): -413.034639
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1526.224252255
Atomization energy at 298.15 K (kcal/mol): -1534.846225915
Atomization enthalpy at 298.15 K (kcal/mol): -1543.143149913
Atomization free energy at 298.15 K (kcal/mol): -1422.502662136