Molecule SMILES: CCNc1ncnn1C
Rotational constants A, B, C (GHz): 3.38063, 1.06201, 0.82255
Dipole moment mu (Debye): 3.8823
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1409.7268
Zero-point vibrational energy (Hartree): 0.16074
Internal energy at 0 K (Hartree): -415.417093
Internal energy at 298.15 K (Hartree): -415.407677
Enthalpy at 298.15 K (Hartree): -415.406733
Free energy at 298.15 K (Hartree): -415.452302
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1785.300128031
Atomization energy at 298.15 K (kcal/mol): -1796.277142968
Atomization enthalpy at 298.15 K (kcal/mol): -1806.946050986
Atomization free energy at 298.15 K (kcal/mol): -1657.162790231