Molecule SMILES: COCCC(=O)C#C
Rotational constants A, B, C (GHz): 6.55012, 0.82821, 0.74546
Dipole moment mu (Debye): 1.7145
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1465.2561
Zero-point vibrational energy (Hartree): 0.126715
Internal energy at 0 K (Hartree): -383.70585
Internal energy at 298.15 K (Hartree): -383.696493
Enthalpy at 298.15 K (Hartree): -383.695548
Free energy at 298.15 K (Hartree): -383.740883
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1564.9296348841
Atomization energy at 298.15 K (kcal/mol): -1573.278642129
Atomization enthalpy at 298.15 K (kcal/mol): -1582.168562132
Atomization free energy at 298.15 K (kcal/mol): -1459.900316009