Molecule SMILES: CC(C)OC(=O)C#C
Rotational constants A, B, C (GHz): 4.19839, 1.19005, 1.05191
Dipole moment mu (Debye): 1.9358
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1152.0054
Zero-point vibrational energy (Hartree): 0.127137
Internal energy at 0 K (Hartree): -383.743541
Internal energy at 298.15 K (Hartree): -383.734493
Enthalpy at 298.15 K (Hartree): -383.733548
Free energy at 298.15 K (Hartree): -383.777471
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1588.5810766031
Atomization energy at 298.15 K (kcal/mol): -1597.123984129
Atomization enthalpy at 298.15 K (kcal/mol): -1606.013904132
Atomization free energy at 298.15 K (kcal/mol): -1482.859615301