Molecule SMILES: COCCC#N
Rotational constants A, B, C (GHz): 18.36601, 1.41178, 1.34418
Dipole moment mu (Debye): 3.7667
Isotropic polarizability alpha (Bohr^3): 51.25
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 842.1422
Zero-point vibrational energy (Hartree): 0.107193
Internal energy at 0 K (Hartree): -286.495416
Internal energy at 298.15 K (Hartree): -286.488353
Enthalpy at 298.15 K (Hartree): -286.487409
Free energy at 298.15 K (Hartree): -286.526586
Heat capacity at 298.15 K (cal/mol K): 22.978
Atomization energy at 0 K (kcal/mol): -1228.648189293
Atomization energy at 298.15 K (kcal/mol): -1235.769788934
Atomization enthalpy at 298.15 K (kcal/mol): -1242.882603449
Atomization free energy at 298.15 K (kcal/mol): -1146.0824376