Molecule SMILES: CC#CC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.28814, 1.03441, 0.77031
Dipole moment mu (Debye): 1.8804
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1501.0354
Zero-point vibrational energy (Hartree): 0.130975
Internal energy at 0 K (Hartree): -421.829584
Internal energy at 298.15 K (Hartree): -421.818675
Enthalpy at 298.15 K (Hartree): -421.817731
Free energy at 298.15 K (Hartree): -421.870199
Heat capacity at 298.15 K (cal/mol K): 35.366
Atomization energy at 0 K (kcal/mol): -1738.7257825421
Atomization energy at 298.15 K (kcal/mol): -1746.990076072
Atomization enthalpy at 298.15 K (kcal/mol): -1756.47299208
Atomization free energy at 298.15 K (kcal/mol): -1628.0721005