Molecule SMILES: CC#CC#N
Rotational constants A, B, C (GHz): 159.56146, 2.07623, 2.07623
Dipole moment mu (Debye): 5.1545
Isotropic polarizability alpha (Bohr^3): 47.82
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 553.2094
Zero-point vibrational energy (Hartree): 0.055566
Internal energy at 0 K (Hartree): -208.863267
Internal energy at 298.15 K (Hartree): -208.85788
Enthalpy at 298.15 K (Hartree): -208.856936
Free energy at 298.15 K (Hartree): -208.890804
Heat capacity at 298.15 K (cal/mol K): 17.054
Atomization energy at 0 K (kcal/mol): -873.178145991
Atomization energy at 298.15 K (kcal/mol): -876.908686996
Atomization enthalpy at 298.15 K (kcal/mol): -881.057148995
Atomization free energy at 298.15 K (kcal/mol): -824.457719722