Molecule SMILES: NCC(NCC#N)C#N
Rotational constants A, B, C (GHz): 2.09518, 0.9867, 0.70238
Dipole moment mu (Debye): 5.962
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1539.3054
Zero-point vibrational energy (Hartree): 0.13638
Internal energy at 0 K (Hartree): -414.188156
Internal energy at 298.15 K (Hartree): -414.178344
Enthalpy at 298.15 K (Hartree): -414.1774
Free energy at 298.15 K (Hartree): -414.223829
Heat capacity at 298.15 K (cal/mol K): 33.956
Atomization energy at 0 K (kcal/mol): -1641.982720012
Atomization energy at 298.15 K (kcal/mol): -1650.934135897
Atomization enthalpy at 298.15 K (kcal/mol): -1660.417051905
Atomization free energy at 298.15 K (kcal/mol): -1527.50750816