Molecule SMILES: CC(O)C1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.02121, 1.33942, 1.01156
Dipole moment mu (Debye): 2.1115
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1293.5733
Zero-point vibrational energy (Hartree): 0.179322
Internal energy at 0 K (Hartree): -387.046509
Internal energy at 298.15 K (Hartree): -387.035976
Enthalpy at 298.15 K (Hartree): -387.035032
Free energy at 298.15 K (Hartree): -387.081788
Heat capacity at 298.15 K (cal/mol K): 39.035
Atomization energy at 0 K (kcal/mol): -2010.8387853021
Atomization energy at 298.15 K (kcal/mol): -2022.893860701
Atomization enthalpy at 298.15 K (kcal/mol): -2034.748760729
Atomization free energy at 298.15 K (kcal/mol): -1870.350815364