Molecule SMILES: CC(O)C#CC(C)C=O
Rotational constants A, B, C (GHz): 3.02148, 0.68603, 0.59042
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1877.4408
Zero-point vibrational energy (Hartree): 0.155033
Internal energy at 0 K (Hartree): -423.007318
Internal energy at 298.15 K (Hartree): -422.996254
Enthalpy at 298.15 K (Hartree): -422.995309
Free energy at 298.15 K (Hartree): -423.045789
Heat capacity at 298.15 K (cal/mol K): 37.779
Atomization energy at 0 K (kcal/mol): -1849.9128472341
Atomization energy at 298.15 K (kcal/mol): -1859.8569823571
Atomization enthalpy at 298.15 K (kcal/mol): -1870.525262866
Atomization free energy at 298.15 K (kcal/mol): -1724.5428241241