Molecule SMILES: CC(=O)C1OC1(C)C#C
Rotational constants A, B, C (GHz): 3.14033, 1.06135, 0.95083
Dipole moment mu (Debye): 3.353
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1288.5066
Zero-point vibrational energy (Hartree): 0.130891
Internal energy at 0 K (Hartree): -421.791583
Internal energy at 298.15 K (Hartree): -421.781722
Enthalpy at 298.15 K (Hartree): -421.780778
Free energy at 298.15 K (Hartree): -421.826522
Heat capacity at 298.15 K (cal/mol K): 35.338
Atomization energy at 0 K (kcal/mol): -1714.8798130331
Atomization energy at 298.15 K (kcal/mol): -1723.8017359951
Atomization enthalpy at 298.15 K (kcal/mol): -1733.284652003
Atomization free energy at 298.15 K (kcal/mol): -1600.664389907