Molecule SMILES: O=C1CC(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.86027, 1.31587, 1.07749
Dipole moment mu (Debye): 5.0049
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1090.476
Zero-point vibrational energy (Hartree): 0.08754
Internal energy at 0 K (Hartree): -456.569695
Internal energy at 298.15 K (Hartree): -456.561813
Enthalpy at 298.15 K (Hartree): -456.560868
Free energy at 298.15 K (Hartree): -456.603144
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1439.6524831061
Atomization energy at 298.15 K (kcal/mol): -1446.261407894
Atomization enthalpy at 298.15 K (kcal/mol): -1453.371712373
Atomization free energy at 298.15 K (kcal/mol): -1350.987971442