Molecule SMILES: CCc1cncnc1N
Rotational constants A, B, C (GHz): 2.7356, 1.45617, 1.0254
Dipole moment mu (Debye): 3.8179
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1172.2996
Zero-point vibrational energy (Hartree): 0.150348
Internal energy at 0 K (Hartree): -398.202635
Internal energy at 298.15 K (Hartree): -398.194292
Enthalpy at 298.15 K (Hartree): -398.193348
Free energy at 298.15 K (Hartree): -398.235482
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1799.672594167
Atomization energy at 298.15 K (kcal/mol): -1810.4350010261
Atomization enthalpy at 298.15 K (kcal/mol): -1820.510913039
Atomization free energy at 298.15 K (kcal/mol): -1677.046667914