Molecule SMILES: CCNc1cn(nn1)C
Rotational constants A, B, C (GHz): 5.20035, 0.81426, 0.71617
Dipole moment mu (Debye): 4.0846
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1604.3966
Zero-point vibrational energy (Hartree): 0.159964
Internal energy at 0 K (Hartree): -415.387034
Internal energy at 298.15 K (Hartree): -415.377658
Enthalpy at 298.15 K (Hartree): -415.376714
Free energy at 298.15 K (Hartree): -415.422043
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1766.437835
Atomization energy at 298.15 K (kcal/mol): -1777.439950297
Atomization enthalpy at 298.15 K (kcal/mol): -1788.108858315
Atomization free energy at 298.15 K (kcal/mol): -1638.1749954