Molecule SMILES: O=C1OC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.68035, 1.33343, 1.11332
Dipole moment mu (Debye): 4.8576
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1039.9417
Zero-point vibrational energy (Hartree): 0.088049
Internal energy at 0 K (Hartree): -456.551642
Internal energy at 298.15 K (Hartree): -456.544457
Enthalpy at 298.15 K (Hartree): -456.543513
Free energy at 298.15 K (Hartree): -456.583395
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1428.3240631291
Atomization energy at 298.15 K (kcal/mol): -1435.3703616901
Atomization enthalpy at 298.15 K (kcal/mol): -1442.4812936781
Atomization free energy at 298.15 K (kcal/mol): -1338.5952962011