Molecule SMILES: CCNCC(NC)C#N
Rotational constants A, B, C (GHz): 2.84207, 0.74888, 0.61704
Dipole moment mu (Debye): 4.8517
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1852.2286
Zero-point vibrational energy (Hartree): 0.19369
Internal energy at 0 K (Hartree): -400.522954
Internal energy at 298.15 K (Hartree): -400.512003
Enthalpy at 298.15 K (Hartree): -400.511059
Free energy at 298.15 K (Hartree): -400.55989
Heat capacity at 298.15 K (cal/mol K): 38.287
Atomization energy at 0 K (kcal/mol): -1999.99040971
Atomization energy at 298.15 K (kcal/mol): -2012.670484073
Atomization enthalpy at 298.15 K (kcal/mol): -2025.118380106
Atomization free energy at 298.15 K (kcal/mol): -1853.188444214