Molecule SMILES: CN(C)CC#CC#N
Rotational constants A, B, C (GHz): 7.31106, 0.76953, 0.72013
Dipole moment mu (Debye): 5.3143
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1518.1716
Zero-point vibrational energy (Hartree): 0.129266
Internal energy at 0 K (Hartree): -342.754385
Internal energy at 298.15 K (Hartree): -342.745511
Enthalpy at 298.15 K (Hartree): -342.744567
Free energy at 298.15 K (Hartree): -342.788228
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1571.186527123
Atomization energy at 298.15 K (kcal/mol): -1579.8386212151
Atomization enthalpy at 298.15 K (kcal/mol): -1588.729168727
Atomization free energy at 298.15 K (kcal/mol): -1465.306306044