Molecule SMILES: CC#CCN(C)CC#N
Rotational constants A, B, C (GHz): 5.09041, 0.6052, 0.58242
Dipole moment mu (Debye): 4.4142
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1917.5139
Zero-point vibrational energy (Hartree): 0.156601
Internal energy at 0 K (Hartree): -382.040439
Internal energy at 298.15 K (Hartree): -382.029665
Enthalpy at 298.15 K (Hartree): -382.028721
Free energy at 298.15 K (Hartree): -382.078154
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -1846.497315747
Atomization energy at 298.15 K (kcal/mol): -1856.6234284801
Atomization enthalpy at 298.15 K (kcal/mol): -1867.292336498
Atomization free energy at 298.15 K (kcal/mol): -1720.548729339