Molecule SMILES: COCCC#CCC#N
Rotational constants A, B, C (GHz): 3.79156, 0.51789, 0.46089
Dipole moment mu (Debye): 2.8463
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 2284.5043
Zero-point vibrational energy (Hartree): 0.145264
Internal energy at 0 K (Hartree): -401.921793
Internal energy at 298.15 K (Hartree): -401.911201
Enthalpy at 298.15 K (Hartree): -401.910257
Free energy at 298.15 K (Hartree): -401.961318
Heat capacity at 298.15 K (cal/mol K): 34.99
Atomization energy at 0 K (kcal/mol): -1784.316821428
Atomization energy at 298.15 K (kcal/mol): -1793.6685880551
Atomization enthalpy at 298.15 K (kcal/mol): -1803.744500068
Atomization free energy at 298.15 K (kcal/mol): -1666.2415904431