Molecule SMILES: COCC(O)C#CC#C
Rotational constants A, B, C (GHz): 2.27182, 0.80401, 0.61392
Dipole moment mu (Debye): 1.9119
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1772.1586
Zero-point vibrational energy (Hartree): 0.131876
Internal energy at 0 K (Hartree): -421.748643
Internal energy at 298.15 K (Hartree): -421.738116
Enthalpy at 298.15 K (Hartree): -421.737172
Free energy at 298.15 K (Hartree): -421.785141
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -1687.9345765731
Atomization energy at 298.15 K (kcal/mol): -1696.4385785411
Atomization enthalpy at 298.15 K (kcal/mol): -1705.921494549
Atomization free energy at 298.15 K (kcal/mol): -1574.697439978