Molecule SMILES: CC(CO)(CC=O)C#C
Rotational constants A, B, C (GHz): 2.25489, 1.11298, 0.9632
Dipole moment mu (Debye): 2.8881
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1311.46
Zero-point vibrational energy (Hartree): 0.154879
Internal energy at 0 K (Hartree): -422.99629
Internal energy at 298.15 K (Hartree): -422.985708
Enthalpy at 298.15 K (Hartree): -422.984764
Free energy at 298.15 K (Hartree): -423.032806
Heat capacity at 298.15 K (cal/mol K): 37.794
Atomization energy at 0 K (kcal/mol): -1842.9926779821
Atomization energy at 298.15 K (kcal/mol): -1853.239272443
Atomization enthalpy at 298.15 K (kcal/mol): -1863.908180461
Atomization free energy at 298.15 K (kcal/mol): -1716.395874777