Molecule SMILES: CC(N)C(N)C#N
Rotational constants A, B, C (GHz): 3.66299, 2.13966, 1.43516
Dipole moment mu (Debye): 4.0257
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 839.9784
Zero-point vibrational energy (Hartree): 0.136902
Internal energy at 0 K (Hartree): -321.958301
Internal energy at 298.15 K (Hartree): -321.949936
Enthalpy at 298.15 K (Hartree): -321.948992
Free energy at 298.15 K (Hartree): -321.990593
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1454.046912057
Atomization energy at 298.15 K (kcal/mol): -1463.017153212
Atomization enthalpy at 298.15 K (kcal/mol): -1471.908328233
Atomization free energy at 298.15 K (kcal/mol): -1349.326955119