Molecule SMILES: CC(CC#CC=O)C=O
Rotational constants A, B, C (GHz): 4.59041, 0.60392, 0.55262
Dipole moment mu (Debye): 1.6304
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1900.1926
Zero-point vibrational energy (Hartree): 0.131774
Internal energy at 0 K (Hartree): -421.818824
Internal energy at 298.15 K (Hartree): -421.808471
Enthalpy at 298.15 K (Hartree): -421.807527
Free energy at 298.15 K (Hartree): -421.856619
Heat capacity at 298.15 K (cal/mol K): 34.261
Atomization energy at 0 K (kcal/mol): -1731.9737857021
Atomization energy at 298.15 K (kcal/mol): -1740.5869742361
Atomization enthalpy at 298.15 K (kcal/mol): -1750.069890244
Atomization free energy at 298.15 K (kcal/mol): -1619.5505282801