Molecule SMILES: OC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.75602, 1.56693, 1.2186
Dipole moment mu (Debye): 3.0838
Isotropic polarizability alpha (Bohr^3): 57.29
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 930.6054
Zero-point vibrational energy (Hartree): 0.081525
Internal energy at 0 K (Hartree): -418.450271
Internal energy at 298.15 K (Hartree): -418.442609
Enthalpy at 298.15 K (Hartree): -418.441665
Free energy at 298.15 K (Hartree): -418.482628
Heat capacity at 298.15 K (cal/mol K): 26.897
Atomization energy at 0 K (kcal/mol): -1268.5608992381
Atomization energy at 298.15 K (kcal/mol): -1274.418695753
Atomization enthalpy at 298.15 K (kcal/mol): -1280.937259245
Atomization free energy at 298.15 K (kcal/mol): -1188.338266151