Molecule SMILES: c1c(nc2n1cn[nH]2)N
Rotational constants A, B, C (GHz): 5.51818, 1.32086, 1.06699
Dipole moment mu (Debye): 1.6617
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1038.8966
Zero-point vibrational energy (Hartree): 0.105039
Internal energy at 0 K (Hartree): -429.072796
Internal energy at 298.15 K (Hartree): -429.065857
Enthalpy at 298.15 K (Hartree): -429.064913
Free energy at 298.15 K (Hartree): -429.10377
Heat capacity at 298.15 K (cal/mol K): 27.179
Atomization energy at 0 K (kcal/mol): -1421.331730342
Atomization energy at 298.15 K (kcal/mol): -1429.419693843
Atomization enthalpy at 298.15 K (kcal/mol): -1437.123621836
Atomization free energy at 298.15 K (kcal/mol): -1323.656189438