Molecule SMILES: C(CC#N)C#CCC#N
Rotational constants A, B, C (GHz): 4.96875, 0.52199, 0.47652
Dipole moment mu (Debye): 4.0344
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 2118.0695
Zero-point vibrational energy (Hartree): 0.111444
Internal energy at 0 K (Hartree): -379.671468
Internal energy at 298.15 K (Hartree): -379.661778
Enthalpy at 298.15 K (Hartree): -379.660834
Free energy at 298.15 K (Hartree): -379.709425
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1615.649932336
Atomization energy at 298.15 K (kcal/mol): -1622.9020538491
Atomization enthalpy at 298.15 K (kcal/mol): -1631.198977847
Atomization free energy at 298.15 K (kcal/mol): -1516.59512665