Molecule SMILES: CCNc1cc(on1)C
Rotational constants A, B, C (GHz): 5.07826, 0.80081, 0.70529
Dipole moment mu (Debye): 3.2437
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1629.8776
Zero-point vibrational energy (Hartree): 0.158913
Internal energy at 0 K (Hartree): -419.213736
Internal energy at 298.15 K (Hartree): -419.204275
Enthalpy at 298.15 K (Hartree): -419.203331
Free energy at 298.15 K (Hartree): -419.248991
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1818.566890157
Atomization energy at 298.15 K (kcal/mol): -1829.516294698
Atomization enthalpy at 298.15 K (kcal/mol): -1840.185202716
Atomization free energy at 298.15 K (kcal/mol): -1690.818607937