Molecule SMILES: CC1OC1(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.44467, 1.36046, 1.00077
Dipole moment mu (Debye): 2.5516
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1212.7187
Zero-point vibrational energy (Hartree): 0.131293
Internal energy at 0 K (Hartree): -421.792142
Internal energy at 298.15 K (Hartree): -421.782206
Enthalpy at 298.15 K (Hartree): -421.781262
Free energy at 298.15 K (Hartree): -421.82728
Heat capacity at 298.15 K (cal/mol K): 35.249
Atomization energy at 0 K (kcal/mol): -1715.2305905641
Atomization energy at 298.15 K (kcal/mol): -1724.105450351
Atomization enthalpy at 298.15 K (kcal/mol): -1733.5883663591
Atomization free energy at 298.15 K (kcal/mol): -1601.1400417291