Molecule SMILES: COCC#CC#N
Rotational constants A, B, C (GHz): 22.46724, 0.86055, 0.83756
Dipole moment mu (Debye): 5.5737
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1274.1931
Zero-point vibrational energy (Hartree): 0.088748
Internal energy at 0 K (Hartree): -323.344105
Internal energy at 298.15 K (Hartree): -323.336471
Enthalpy at 298.15 K (Hartree): -323.335527
Free energy at 298.15 K (Hartree): -323.376365
Heat capacity at 298.15 K (cal/mol K): 24.905
Atomization energy at 0 K (kcal/mol): -1230.1937439601
Atomization energy at 298.15 K (kcal/mol): -1236.069110727
Atomization enthalpy at 298.15 K (kcal/mol): -1242.588301728
Atomization free energy at 298.15 K (kcal/mol): -1152.555820444