Molecule SMILES: CC(O)(C#C)C1CC1
Rotational constants A, B, C (GHz): 3.0378, 1.65784, 1.40207
Dipole moment mu (Debye): 1.1045
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 975.3184
Zero-point vibrational energy (Hartree): 0.150923
Internal energy at 0 K (Hartree): -347.755019
Internal energy at 298.15 K (Hartree): -347.746074
Enthalpy at 298.15 K (Hartree): -347.74513
Free energy at 298.15 K (Hartree): -347.787954
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1732.116857754
Atomization energy at 298.15 K (kcal/mol): -1742.502131704
Atomization enthalpy at 298.15 K (kcal/mol): -1752.578671226
Atomization free energy at 298.15 K (kcal/mol): -1612.656086897