Molecule SMILES: CCCNC(=N)C#N
Rotational constants A, B, C (GHz): 5.96639, 0.84176, 0.74879
Dipole moment mu (Debye): 3.4501
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1480.1649
Zero-point vibrational energy (Hartree): 0.14166
Internal energy at 0 K (Hartree): -360.064587
Internal energy at 298.15 K (Hartree): -360.05518
Enthalpy at 298.15 K (Hartree): -360.054236
Free energy at 298.15 K (Hartree): -360.099818
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1616.894282683
Atomization energy at 298.15 K (kcal/mol): -1626.099839713
Atomization enthalpy at 298.15 K (kcal/mol): -1635.58338323
Atomization free energy at 298.15 K (kcal/mol): -1504.8914562911