Molecule SMILES: CCNc1c[nH]c(n1)C
Rotational constants A, B, C (GHz): 5.82104, 0.77747, 0.6973
Dipole moment mu (Debye): 2.5896
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1663.6803
Zero-point vibrational energy (Hartree): 0.171462
Internal energy at 0 K (Hartree): -399.376646
Internal energy at 298.15 K (Hartree): -399.36685
Enthalpy at 298.15 K (Hartree): -399.365906
Free energy at 298.15 K (Hartree): -399.412323
Heat capacity at 298.15 K (cal/mol K): 35.181
Atomization energy at 0 K (kcal/mol): -1908.523442852
Atomization energy at 298.15 K (kcal/mol): -1920.151184622
Atomization enthalpy at 298.15 K (kcal/mol): -1931.413088645
Atomization free energy at 298.15 K (kcal/mol): -1774.302405297