Molecule SMILES: COCCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.66983, 0.7909, 0.63337
Dipole moment mu (Debye): 1.3948
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1742.4939
Zero-point vibrational energy (Hartree): 0.154778
Internal energy at 0 K (Hartree): -422.985166
Internal energy at 298.15 K (Hartree): -422.974351
Enthalpy at 298.15 K (Hartree): -422.973407
Free energy at 298.15 K (Hartree): -423.022678
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -1836.0122678661
Atomization energy at 298.15 K (kcal/mol): -1846.11265273
Atomization enthalpy at 298.15 K (kcal/mol): -1856.781560748
Atomization free energy at 298.15 K (kcal/mol): -1710.040463625