Molecule SMILES: CC#CC(=O)COC
Rotational constants A, B, C (GHz): 5.39871, 0.82346, 0.72421
Dipole moment mu (Debye): 4.4623
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1548.4183
Zero-point vibrational energy (Hartree): 0.126504
Internal energy at 0 K (Hartree): -383.714219
Internal energy at 298.15 K (Hartree): -383.704362
Enthalpy at 298.15 K (Hartree): -383.703418
Free energy at 298.15 K (Hartree): -383.751845
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1570.1812577051
Atomization energy at 298.15 K (kcal/mol): -1578.21651045
Atomization enthalpy at 298.15 K (kcal/mol): -1587.107057962
Atomization free energy at 298.15 K (kcal/mol): -1466.7790696671