Molecule SMILES: OC1CC1(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.88914, 1.22438, 1.01109
Dipole moment mu (Debye): 3.0029
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1164.8939
Zero-point vibrational energy (Hartree): 0.108508
Internal energy at 0 K (Hartree): -457.714023
Internal energy at 298.15 K (Hartree): -457.704815
Enthalpy at 298.15 K (Hartree): -457.703871
Free energy at 298.15 K (Hartree): -457.748053
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1529.8769821441
Atomization energy at 298.15 K (kcal/mol): -1537.430935486
Atomization enthalpy at 298.15 K (kcal/mol): -1545.7278594841
Atomization free energy at 298.15 K (kcal/mol): -1428.2060914371