Molecule SMILES: COCCC#CC#N
Rotational constants A, B, C (GHz): 11.786, 0.59256, 0.57025
Dipole moment mu (Debye): 5.0275
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1829.9087
Zero-point vibrational energy (Hartree): 0.117475
Internal energy at 0 K (Hartree): -362.640817
Internal energy at 298.15 K (Hartree): -362.631884
Enthalpy at 298.15 K (Hartree): -362.63094
Free energy at 298.15 K (Hartree): -362.675337
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1512.1925235061
Atomization energy at 298.15 K (kcal/mol): -1519.919041823
Atomization enthalpy at 298.15 K (kcal/mol): -1528.21659333
Atomization free energy at 298.15 K (kcal/mol): -1413.474690153