Molecule SMILES: CCNc1nc([nH]n1)C
Rotational constants A, B, C (GHz): 6.26227, 0.79132, 0.71378
Dipole moment mu (Debye): 1.7911
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1619.0778
Zero-point vibrational energy (Hartree): 0.160414
Internal energy at 0 K (Hartree): -415.428888
Internal energy at 298.15 K (Hartree): -415.419299
Enthalpy at 298.15 K (Hartree): -415.418355
Free energy at 298.15 K (Hartree): -415.464667
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1792.701596686
Atomization energy at 298.15 K (kcal/mol): -1803.570052566
Atomization enthalpy at 298.15 K (kcal/mol): -1814.238960584
Atomization free energy at 298.15 K (kcal/mol): -1664.921939016