Molecule SMILES: CCC(O)(CC=O)C#C
Rotational constants A, B, C (GHz): 2.28919, 1.09129, 0.91055
Dipole moment mu (Debye): 3.0953
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1358.0445
Zero-point vibrational energy (Hartree): 0.154107
Internal energy at 0 K (Hartree): -422.999933
Internal energy at 298.15 K (Hartree): -422.989228
Enthalpy at 298.15 K (Hartree): -422.988283
Free energy at 298.15 K (Hartree): -423.035843
Heat capacity at 298.15 K (cal/mol K): 38.34
Atomization energy at 0 K (kcal/mol): -1845.2786932691
Atomization energy at 298.15 K (kcal/mol): -1855.4481041231
Atomization enthalpy at 298.15 K (kcal/mol): -1866.1163846321
Atomization free energy at 298.15 K (kcal/mol): -1718.30161961