Molecule SMILES: CCCNC(CN)C#N
Rotational constants A, B, C (GHz): 2.09864, 0.84763, 0.63176
Dipole moment mu (Debye): 4.6703
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1820.2805
Zero-point vibrational energy (Hartree): 0.194006
Internal energy at 0 K (Hartree): -400.52972
Internal energy at 298.15 K (Hartree): -400.518705
Enthalpy at 298.15 K (Hartree): -400.517761
Free energy at 298.15 K (Hartree): -400.566809
Heat capacity at 298.15 K (cal/mol K): 38.668
Atomization energy at 0 K (kcal/mol): -2004.236135604
Atomization energy at 298.15 K (kcal/mol): -2016.8760493911
Atomization enthalpy at 298.15 K (kcal/mol): -2029.323945424
Atomization free energy at 298.15 K (kcal/mol): -1857.530178985