Molecule SMILES: OC(CC=O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.31609, 1.18973, 0.98881
Dipole moment mu (Debye): 3.6287
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1217.8507
Zero-point vibrational energy (Hartree): 0.106464
Internal energy at 0 K (Hartree): -457.730513
Internal energy at 298.15 K (Hartree): -457.720449
Enthalpy at 298.15 K (Hartree): -457.719505
Free energy at 298.15 K (Hartree): -457.766147
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1540.2246055541
Atomization energy at 298.15 K (kcal/mol): -1547.241411192
Atomization enthalpy at 298.15 K (kcal/mol): -1555.53833519
Atomization free energy at 298.15 K (kcal/mol): -1439.560239283