Molecule SMILES: CCC(C)OC(=O)C#C
Rotational constants A, B, C (GHz): 2.50199, 1.00353, 0.83068
Dipole moment mu (Debye): 1.9806
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1463.1912
Zero-point vibrational energy (Hartree): 0.155534
Internal energy at 0 K (Hartree): -423.032246
Internal energy at 298.15 K (Hartree): -423.021832
Enthalpy at 298.15 K (Hartree): -423.020888
Free energy at 298.15 K (Hartree): -423.068319
Heat capacity at 298.15 K (cal/mol K): 36.858
Atomization energy at 0 K (kcal/mol): -1865.5553915861
Atomization energy at 298.15 K (kcal/mol): -1875.9074075591
Atomization enthalpy at 298.15 K (kcal/mol): -1886.5763155771
Atomization free energy at 298.15 K (kcal/mol): -1738.680601894