Molecule SMILES: CC1OC1(C)C#CC=O
Rotational constants A, B, C (GHz): 4.16742, 0.68695, 0.65472
Dipole moment mu (Debye): 3.3438
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1725.4902
Zero-point vibrational energy (Hartree): 0.131632
Internal energy at 0 K (Hartree): -421.79029
Internal energy at 298.15 K (Hartree): -421.780129
Enthalpy at 298.15 K (Hartree): -421.779185
Free energy at 298.15 K (Hartree): -421.826588
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1714.0684438961
Atomization energy at 298.15 K (kcal/mol): -1722.802114158
Atomization enthalpy at 298.15 K (kcal/mol): -1732.285030166
Atomization free energy at 298.15 K (kcal/mol): -1600.7058055011