Molecule SMILES: CNc1cncnc1N
Rotational constants A, B, C (GHz): 2.87155, 1.50388, 1.05345
Dipole moment mu (Debye): 3.6076
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1123.4558
Zero-point vibrational energy (Hartree): 0.13965
Internal energy at 0 K (Hartree): -414.242835
Internal energy at 298.15 K (Hartree): -414.234831
Enthalpy at 298.15 K (Hartree): -414.233886
Free energy at 298.15 K (Hartree): -414.275313
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1676.294284623
Atomization energy at 298.15 K (kcal/mol): -1686.38023678
Atomization enthalpy at 298.15 K (kcal/mol): -1695.862525279
Atomization free energy at 298.15 K (kcal/mol): -1559.814181516