Molecule SMILES: CC#CC(=O)COC=O
Rotational constants A, B, C (GHz): 6.81578, 0.61361, 0.57823
Dipole moment mu (Debye): 7.334
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1844.9126
Zero-point vibrational energy (Hartree): 0.108581
Internal energy at 0 K (Hartree): -457.769285
Internal energy at 298.15 K (Hartree): -457.759222
Enthalpy at 298.15 K (Hartree): -457.758278
Free energy at 298.15 K (Hartree): -457.807363
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1564.5543845021
Atomization energy at 298.15 K (kcal/mol): -1571.5718176491
Atomization enthalpy at 298.15 K (kcal/mol): -1579.8687416471
Atomization free energy at 298.15 K (kcal/mol): -1465.423650227