Molecule SMILES: c1c2c(c([nH]1)N)[nH]nn2
Rotational constants A, B, C (GHz): 3.5396, 1.60716, 1.11191
Dipole moment mu (Debye): 5.1938
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 999.5255
Zero-point vibrational energy (Hartree): 0.104725
Internal energy at 0 K (Hartree): -429.035925
Internal energy at 298.15 K (Hartree): -429.028864
Enthalpy at 298.15 K (Hartree): -429.02792
Free energy at 298.15 K (Hartree): -429.0671
Heat capacity at 298.15 K (cal/mol K): 27.501
Atomization energy at 0 K (kcal/mol): -1398.194846003
Atomization energy at 298.15 K (kcal/mol): -1406.206253406
Atomization enthalpy at 298.15 K (kcal/mol): -1413.910181399
Atomization free energy at 298.15 K (kcal/mol): -1300.645434408