Molecule SMILES: CCCN=COCCO
Rotational constants A, B, C (GHz): 5.31807, 0.47505, 0.45531
Dipole moment mu (Debye): 2.4754
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 2470.1683
Zero-point vibrational energy (Hartree): 0.191716
Internal energy at 0 K (Hartree): -441.479883
Internal energy at 298.15 K (Hartree): -441.468732
Enthalpy at 298.15 K (Hartree): -441.467788
Free energy at 298.15 K (Hartree): -441.518947
Heat capacity at 298.15 K (cal/mol K): 38.196
Atomization energy at 0 K (kcal/mol): -1997.162226647
Atomization energy at 298.15 K (kcal/mol): -2009.71679921
Atomization enthalpy at 298.15 K (kcal/mol): -2022.164695243
Atomization free energy at 298.15 K (kcal/mol): -1851.799766797