Molecule SMILES: CCNc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.33548, 1.03771, 0.80206
Dipole moment mu (Debye): 1.1973
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1415.4599
Zero-point vibrational energy (Hartree): 0.149464
Internal energy at 0 K (Hartree): -431.447725
Internal energy at 298.15 K (Hartree): -431.438276
Enthalpy at 298.15 K (Hartree): -431.437331
Free energy at 298.15 K (Hartree): -431.482572
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1655.917812375
Atomization energy at 298.15 K (kcal/mol): -1665.984939262
Atomization enthalpy at 298.15 K (kcal/mol): -1676.060223766
Atomization free energy at 298.15 K (kcal/mol): -1533.930690284