Molecule SMILES: CC(C=O)C#CCC=O
Rotational constants A, B, C (GHz): 3.18163, 0.62475, 0.54719
Dipole moment mu (Debye): 2.799
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1950.8381
Zero-point vibrational energy (Hartree): 0.13124
Internal energy at 0 K (Hartree): -421.816841
Internal energy at 298.15 K (Hartree): -421.806261
Enthalpy at 298.15 K (Hartree): -421.805317
Free energy at 298.15 K (Hartree): -421.855816
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -1730.7294353551
Atomization energy at 298.15 K (kcal/mol): -1739.200179346
Atomization enthalpy at 298.15 K (kcal/mol): -1748.683095354
Atomization free energy at 298.15 K (kcal/mol): -1619.046638553