Molecule SMILES: COCCCC#CC#N
Rotational constants A, B, C (GHz): 9.55211, 0.41068, 0.39766
Dipole moment mu (Debye): 6.0775
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 2593.6691
Zero-point vibrational energy (Hartree): 0.14564
Internal energy at 0 K (Hartree): -401.929124
Internal energy at 298.15 K (Hartree): -401.91874
Enthalpy at 298.15 K (Hartree): -401.917795
Free energy at 298.15 K (Hartree): -401.966241
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1788.9170899071
Atomization energy at 298.15 K (kcal/mol): -1798.3993784061
Atomization enthalpy at 298.15 K (kcal/mol): -1808.47466291
Atomization free energy at 298.15 K (kcal/mol): -1669.3308172501