Molecule SMILES: CCNc1nc(co1)C
Rotational constants A, B, C (GHz): 6.16499, 0.79813, 0.72025
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1613.057
Zero-point vibrational energy (Hartree): 0.159453
Internal energy at 0 K (Hartree): -419.25219
Internal energy at 298.15 K (Hartree): -419.242812
Enthalpy at 298.15 K (Hartree): -419.241868
Free energy at 298.15 K (Hartree): -419.287054
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1842.697121243
Atomization energy at 298.15 K (kcal/mol): -1853.6986090311
Atomization enthalpy at 298.15 K (kcal/mol): -1864.367517049
Atomization free energy at 298.15 K (kcal/mol): -1714.703483004