Molecule SMILES: CNCc1ncncn1
Rotational constants A, B, C (GHz): 3.95824, 1.09353, 0.96182
Dipole moment mu (Debye): 0.4465
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1241.2204
Zero-point vibrational energy (Hartree): 0.138558
Internal energy at 0 K (Hartree): -414.225659
Internal energy at 298.15 K (Hartree): -414.217464
Enthalpy at 298.15 K (Hartree): -414.21652
Free energy at 298.15 K (Hartree): -414.259529
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1665.516190039
Atomization energy at 298.15 K (kcal/mol): -1675.482287977
Atomization enthalpy at 298.15 K (kcal/mol): -1684.965203985
Atomization free energy at 298.15 K (kcal/mol): -1549.90957946