Molecule SMILES: c1c(cncn1)N
Rotational constants A, B, C (GHz): 6.01047, 2.73055, 1.88051
Dipole moment mu (Debye): 3.7857
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 629.4268
Zero-point vibrational energy (Hartree): 0.093496
Internal energy at 0 K (Hartree): -319.606765
Internal energy at 298.15 K (Hartree): -319.601195
Enthalpy at 298.15 K (Hartree): -319.600251
Free energy at 298.15 K (Hartree): -319.635829
Heat capacity at 298.15 K (cal/mol K): 21.137
Atomization energy at 0 K (kcal/mol): -1234.140148061
Atomization energy at 298.15 K (kcal/mol): -1241.310065895
Atomization enthalpy at 298.15 K (kcal/mol): -1247.829256896
Atomization free energy at 298.15 K (kcal/mol): -1154.136515615