Molecule SMILES: COCC#CCCC#N
Rotational constants A, B, C (GHz): 8.36794, 0.42531, 0.41458
Dipole moment mu (Debye): 4.6766
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 2543.0584
Zero-point vibrational energy (Hartree): 0.145191
Internal energy at 0 K (Hartree): -401.921767
Internal energy at 298.15 K (Hartree): -401.911166
Enthalpy at 298.15 K (Hartree): -401.910222
Free energy at 298.15 K (Hartree): -401.96036
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -1784.3005061941
Atomization energy at 298.15 K (kcal/mol): -1793.6466252401
Atomization enthalpy at 298.15 K (kcal/mol): -1803.722537253
Atomization free energy at 298.15 K (kcal/mol): -1665.640436821