Molecule SMILES: CC1OC1(CO)C#C
Rotational constants A, B, C (GHz): 2.58863, 1.8041, 1.26399
Dipole moment mu (Debye): 2.2301
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 995.8855
Zero-point vibrational energy (Hartree): 0.127198
Internal energy at 0 K (Hartree): -383.679246
Internal energy at 298.15 K (Hartree): -383.67036
Enthalpy at 298.15 K (Hartree): -383.669416
Free energy at 298.15 K (Hartree): -383.712741
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1548.235385448
Atomization energy at 298.15 K (kcal/mol): -1556.879949432
Atomization enthalpy at 298.15 K (kcal/mol): -1565.770496944
Atomization free energy at 298.15 K (kcal/mol): -1442.240957731