Molecule SMILES: O=COC(CC#C)C=O
Rotational constants A, B, C (GHz): 3.48557, 0.88786, 0.74323
Dipole moment mu (Debye): 5.0067
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1443.613
Zero-point vibrational energy (Hartree): 0.108126
Internal energy at 0 K (Hartree): -457.750232
Internal energy at 298.15 K (Hartree): -457.740696
Enthalpy at 298.15 K (Hartree): -457.739752
Free energy at 298.15 K (Hartree): -457.785554
Heat capacity at 298.15 K (cal/mol K): 32.567
Atomization energy at 0 K (kcal/mol): -1552.5984555251
Atomization energy at 298.15 K (kcal/mol): -1559.9465859151
Atomization enthalpy at 298.15 K (kcal/mol): -1568.243509913
Atomization free energy at 298.15 K (kcal/mol): -1451.738306446