Molecule SMILES: CCNc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.28667, 1.01557, 0.78591
Dipole moment mu (Debye): 1.7833
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1451.5272
Zero-point vibrational energy (Hartree): 0.161137
Internal energy at 0 K (Hartree): -415.399594
Internal energy at 298.15 K (Hartree): -415.390129
Enthalpy at 298.15 K (Hartree): -415.389185
Free energy at 298.15 K (Hartree): -415.434218
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1774.31934804
Atomization energy at 298.15 K (kcal/mol): -1785.265615036
Atomization enthalpy at 298.15 K (kcal/mol): -1795.934523054
Atomization free energy at 298.15 K (kcal/mol): -1645.814917475