Molecule SMILES: C#CC1OC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.22818, 1.32149, 1.0438
Dipole moment mu (Debye): 4.6809
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1063.0838
Zero-point vibrational energy (Hartree): 0.06429
Internal energy at 0 K (Hartree): -492.51476
Internal energy at 298.15 K (Hartree): -492.507342
Enthalpy at 298.15 K (Hartree): -492.506398
Free energy at 298.15 K (Hartree): -492.54742
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1268.8470433421
Atomization energy at 298.15 K (kcal/mol): -1273.969399309
Atomization enthalpy at 298.15 K (kcal/mol): -1279.894339287
Atomization free energy at 298.15 K (kcal/mol): -1192.802365177