Molecule SMILES: CC(C)OCC(=O)C#C
Rotational constants A, B, C (GHz): 2.39901, 1.10779, 0.84479
Dipole moment mu (Debye): 2.4165
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1403.4426
Zero-point vibrational energy (Hartree): 0.154454
Internal energy at 0 K (Hartree): -422.998126
Internal energy at 298.15 K (Hartree): -422.987527
Enthalpy at 298.15 K (Hartree): -422.986583
Free energy at 298.15 K (Hartree): -423.034993
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -1844.1447845061
Atomization energy at 298.15 K (kcal/mol): -1854.380711314
Atomization enthalpy at 298.15 K (kcal/mol): -1865.049619332
Atomization free energy at 298.15 K (kcal/mol): -1717.76823696