Molecule SMILES: CC(=O)OC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.76251, 1.12421, 0.97458
Dipole moment mu (Debye): 1.4034
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1300.6889
Zero-point vibrational energy (Hartree): 0.154039
Internal energy at 0 K (Hartree): -423.035503
Internal energy at 298.15 K (Hartree): -423.024833
Enthalpy at 298.15 K (Hartree): -423.023889
Free energy at 298.15 K (Hartree): -423.071228
Heat capacity at 298.15 K (cal/mol K): 38.388
Atomization energy at 0 K (kcal/mol): -1867.5991883991
Atomization energy at 298.15 K (kcal/mol): -1877.790562068
Atomization enthalpy at 298.15 K (kcal/mol): -1888.459470086
Atomization free energy at 298.15 K (kcal/mol): -1740.506025575