Molecule SMILES: CC(CC(=O)C=O)C#C
Rotational constants A, B, C (GHz): 2.92759, 0.88252, 0.74811
Dipole moment mu (Debye): 0.4033
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.1007
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1500.8419
Zero-point vibrational energy (Hartree): 0.131281
Internal energy at 0 K (Hartree): -421.814054
Internal energy at 298.15 K (Hartree): -421.803966
Enthalpy at 298.15 K (Hartree): -421.803022
Free energy at 298.15 K (Hartree): -421.850147
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1728.9805677721
Atomization energy at 298.15 K (kcal/mol): -1737.760046191
Atomization enthalpy at 298.15 K (kcal/mol): -1747.2429621991
Atomization free energy at 298.15 K (kcal/mol): -1615.489290032