Molecule SMILES: CCNc1nc(on1)N
Rotational constants A, B, C (GHz): 6.57772, 0.80016, 0.72178
Dipole moment mu (Debye): 2.4932
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1550.3469
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -451.340998
Internal energy at 298.15 K (Hartree): -451.332074
Enthalpy at 298.15 K (Hartree): -451.33113
Free energy at 298.15 K (Hartree): -451.375093
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1601.216597827
Atomization energy at 298.15 K (kcal/mol): -1610.724614195
Atomization enthalpy at 298.15 K (kcal/mol): -1620.207530203
Atomization free energy at 298.15 K (kcal/mol): -1485.495153101