Molecule SMILES: CC#CC(CO)C=O
Rotational constants A, B, C (GHz): 3.22737, 1.06844, 0.83824
Dipole moment mu (Debye): 3.2584
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1344.1325
Zero-point vibrational energy (Hartree): 0.126847
Internal energy at 0 K (Hartree): -383.717707
Internal energy at 298.15 K (Hartree): -383.707818
Enthalpy at 298.15 K (Hartree): -383.706874
Free energy at 298.15 K (Hartree): -383.754875
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1572.3700090971
Atomization energy at 298.15 K (kcal/mol): -1580.385181554
Atomization enthalpy at 298.15 K (kcal/mol): -1589.2757290661
Atomization free energy at 298.15 K (kcal/mol): -1468.6804219371