Molecule SMILES: CCNC(=NCC)C#N
Rotational constants A, B, C (GHz): 2.13454, 0.96702, 0.70064
Dipole moment mu (Debye): 3.1088
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1667.0658
Zero-point vibrational energy (Hartree): 0.169195
Internal energy at 0 K (Hartree): -399.350842
Internal energy at 298.15 K (Hartree): -399.339954
Enthalpy at 298.15 K (Hartree): -399.33901
Free energy at 298.15 K (Hartree): -399.388137
Heat capacity at 298.15 K (cal/mol K): 37.503
Atomization energy at 0 K (kcal/mol): -1892.331200616
Atomization energy at 298.15 K (kcal/mol): -1903.273702558
Atomization enthalpy at 298.15 K (kcal/mol): -1914.535606581
Atomization free energy at 298.15 K (kcal/mol): -1759.125472623