Molecule SMILES: CCN=COCCO
Rotational constants A, B, C (GHz): 3.8965, 0.97234, 0.88677
Dipole moment mu (Debye): 1.6472
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1377.2647
Zero-point vibrational energy (Hartree): 0.163776
Internal energy at 0 K (Hartree): -402.187147
Internal energy at 298.15 K (Hartree): -402.177619
Enthalpy at 298.15 K (Hartree): -402.176675
Free energy at 298.15 K (Hartree): -402.222505
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1717.658422885
Atomization energy at 298.15 K (kcal/mol): -1728.565156814
Atomization enthalpy at 298.15 K (kcal/mol): -1739.234692341
Atomization free energy at 298.15 K (kcal/mol): -1592.468494858