Molecule SMILES: OC1(COC(=O)C1)C#C
Rotational constants A, B, C (GHz): 3.64008, 1.11251, 1.0864
Dipole moment mu (Debye): 5.0476
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1132.239
Zero-point vibrational energy (Hartree): 0.110892
Internal energy at 0 K (Hartree): -457.766642
Internal energy at 298.15 K (Hartree): -457.758305
Enthalpy at 298.15 K (Hartree): -457.757361
Free energy at 298.15 K (Hartree): -457.799604
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1562.8958782151
Atomization energy at 298.15 K (kcal/mol): -1570.996391896
Atomization enthalpy at 298.15 K (kcal/mol): -1579.293315894
Atomization free energy at 298.15 K (kcal/mol): -1460.554807896