Molecule SMILES: CCCNC(C#C)C#N
Rotational constants A, B, C (GHz): 2.71837, 0.7899, 0.63747
Dipole moment mu (Debye): 4.4173
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1752.0531
Zero-point vibrational energy (Hartree): 0.157147
Internal energy at 0 K (Hartree): -382.033192
Internal energy at 298.15 K (Hartree): -382.022711
Enthalpy at 298.15 K (Hartree): -382.021766
Free energy at 298.15 K (Hartree): -382.069654
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -1841.949758024
Atomization energy at 298.15 K (kcal/mol): -1852.2597308941
Atomization enthalpy at 298.15 K (kcal/mol): -1862.928011403
Atomization free energy at 298.15 K (kcal/mol): -1715.2149028391