Molecule SMILES: C#CCN=COCCO
Rotational constants A, B, C (GHz): 2.84779, 0.80305, 0.72876
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1608.3001
Zero-point vibrational energy (Hartree): 0.144499
Internal energy at 0 K (Hartree): -439.032202
Internal energy at 298.15 K (Hartree): -439.021933
Enthalpy at 298.15 K (Hartree): -439.020989
Free energy at 298.15 K (Hartree): -439.069124
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1716.923609846
Atomization energy at 298.15 K (kcal/mol): -1726.477434371
Atomization enthalpy at 298.15 K (kcal/mol): -1736.553346384
Atomization free energy at 298.15 K (kcal/mol): -1596.958949262