Molecule SMILES: OC1C2OC1(C#C)C2=O
Rotational constants A, B, C (GHz): 2.0603, 1.87111, 1.17682
Dipole moment mu (Debye): 1.4471
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1012.2234
Zero-point vibrational energy (Hartree): 0.086246
Internal energy at 0 K (Hartree): -456.457376
Internal energy at 298.15 K (Hartree): -456.449564
Enthalpy at 298.15 K (Hartree): -456.44862
Free energy at 298.15 K (Hartree): -456.489702
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1369.1712997351
Atomization energy at 298.15 K (kcal/mol): -1375.824150153
Atomization enthalpy at 298.15 K (kcal/mol): -1382.935082141
Atomization free energy at 298.15 K (kcal/mol): -1279.802095464