Molecule SMILES: C(CC#N)C#CC#N
Rotational constants A, B, C (GHz): 19.99697, 0.60998, 0.59627
Dipole moment mu (Debye): 1.0213
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.3029
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1671.5673
Zero-point vibrational energy (Hartree): 0.083599
Internal energy at 0 K (Hartree): -340.388515
Internal energy at 298.15 K (Hartree): -340.38046
Enthalpy at 298.15 K (Hartree): -340.379516
Free energy at 298.15 K (Hartree): -340.421882
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1342.285049121
Atomization energy at 298.15 K (kcal/mol): -1347.8968621081
Atomization enthalpy at 298.15 K (kcal/mol): -1354.4154256
Atomization free energy at 298.15 K (kcal/mol): -1262.848057302