Molecule SMILES: c1cn2c([nH]1)nnn2
Rotational constants A, B, C (GHz): 5.71102, 2.37621, 1.67803
Dipole moment mu (Debye): 6.9887
Isotropic polarizability alpha (Bohr^3): 56.62
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 677.707
Zero-point vibrational energy (Hartree): 0.075763
Internal energy at 0 K (Hartree): -389.744309
Internal energy at 298.15 K (Hartree): -389.739047
Enthalpy at 298.15 K (Hartree): -389.738103
Free energy at 298.15 K (Hartree): -389.773489
Heat capacity at 298.15 K (cal/mol K): 20.266
Atomization energy at 0 K (kcal/mol): -1119.393852321
Atomization energy at 298.15 K (kcal/mol): -1125.867862674
Atomization enthalpy at 298.15 K (kcal/mol): -1131.793430161
Atomization free energy at 298.15 K (kcal/mol): -1043.090640448