Molecule SMILES: CCNc1c([nH]cn1)C
Rotational constants A, B, C (GHz): 3.15863, 1.02953, 0.79468
Dipole moment mu (Debye): 3.1524
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.1703
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1473.5947
Zero-point vibrational energy (Hartree): 0.171661
Internal energy at 0 K (Hartree): -399.371085
Internal energy at 298.15 K (Hartree): -399.361307
Enthalpy at 298.15 K (Hartree): -399.360363
Free energy at 298.15 K (Hartree): -399.406876
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -1905.033865303
Atomization energy at 298.15 K (kcal/mol): -1916.6729022351
Atomization enthalpy at 298.15 K (kcal/mol): -1927.934806258
Atomization free energy at 298.15 K (kcal/mol): -1770.8843637741