Molecule SMILES: CCNc1nc(on1)C
Rotational constants A, B, C (GHz): 6.46454, 0.79148, 0.71607
Dipole moment mu (Debye): 1.7282
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1599.522
Zero-point vibrational energy (Hartree): 0.147407
Internal energy at 0 K (Hartree): -435.286421
Internal energy at 298.15 K (Hartree): -435.277056
Enthalpy at 298.15 K (Hartree): -435.276112
Free energy at 298.15 K (Hartree): -435.321725
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1715.573210478
Atomization energy at 298.15 K (kcal/mol): -1725.69367563
Atomization enthalpy at 298.15 K (kcal/mol): -1735.769587643
Atomization free energy at 298.15 K (kcal/mol): -1594.233050166