Molecule SMILES: CC(O)(C=O)C#CC=O
Rotational constants A, B, C (GHz): 3.01975, 0.78338, 0.72234
Dipole moment mu (Debye): 1.5818
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1558.0504
Zero-point vibrational energy (Hartree): 0.106889
Internal energy at 0 K (Hartree): -457.738712
Internal energy at 298.15 K (Hartree): -457.72825
Enthalpy at 298.15 K (Hartree): -457.727306
Free energy at 298.15 K (Hartree): -457.775747
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1545.3695518451
Atomization energy at 298.15 K (kcal/mol): -1552.136608901
Atomization enthalpy at 298.15 K (kcal/mol): -1560.433532899
Atomization free energy at 298.15 K (kcal/mol): -1445.5843256831