Molecule SMILES: OC1C(O)C1C#C
Rotational constants A, B, C (GHz): 3.92202, 2.33987, 2.07998
Dipole moment mu (Debye): 1.7487
Isotropic polarizability alpha (Bohr^3): 56.18
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 674.0367
Zero-point vibrational energy (Hartree): 0.09979
Internal energy at 0 K (Hartree): -344.391557
Internal energy at 298.15 K (Hartree): -344.384423
Enthalpy at 298.15 K (Hartree): -344.383479
Free energy at 298.15 K (Hartree): -344.42234
Heat capacity at 298.15 K (cal/mol K): 26.53
Atomization energy at 0 K (kcal/mol): -1271.898619609
Atomization energy at 298.15 K (kcal/mol): -1278.9762936201
Atomization enthalpy at 298.15 K (kcal/mol): -1286.088480626
Atomization free energy at 298.15 K (kcal/mol): -1186.700467661