Molecule SMILES: c1c-2cncc2nn[nH]1
Rotational constants A, B, C (GHz): 4.13599, 1.6831, 1.19628
Dipole moment mu (Debye): 5.4533
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 925.5944
Zero-point vibrational energy (Hartree): 0.093077
Internal energy at 0 K (Hartree): -411.781822
Internal energy at 298.15 K (Hartree): -411.775913
Enthalpy at 298.15 K (Hartree): -411.774969
Free energy at 298.15 K (Hartree): -411.812003
Heat capacity at 298.15 K (cal/mol K): 23.625
Atomization energy at 0 K (kcal/mol): -1387.689717834
Atomization energy at 298.15 K (kcal/mol): -1395.53609037
Atomization enthalpy at 298.15 K (kcal/mol): -1402.647022358
Atomization free energy at 298.15 K (kcal/mol): -1296.510150098