Molecule SMILES: COCC1=CCCC1=O
Rotational constants A, B, C (GHz): 3.25075, 0.98819, 0.77232
Dipole moment mu (Debye): 2.41
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1481.0549
Zero-point vibrational energy (Hartree): 0.15844
Internal energy at 0 K (Hartree): -423.05736
Internal energy at 298.15 K (Hartree): -423.048105
Enthalpy at 298.15 K (Hartree): -423.047161
Free energy at 298.15 K (Hartree): -423.09246
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1881.3146526121
Atomization energy at 298.15 K (kcal/mol): -1892.3939515161
Atomization enthalpy at 298.15 K (kcal/mol): -1903.062859534
Atomization free energy at 298.15 K (kcal/mol): -1753.829296663