Molecule SMILES: OC1C(=O)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.88845, 1.26811, 1.12325
Dipole moment mu (Debye): 1.5339
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1101.122
Zero-point vibrational energy (Hartree): 0.108604
Internal energy at 0 K (Hartree): -457.721556
Internal energy at 298.15 K (Hartree): -457.71246
Enthalpy at 298.15 K (Hartree): -457.711516
Free energy at 298.15 K (Hartree): -457.755221
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1534.6040074411
Atomization energy at 298.15 K (kcal/mol): -1542.2282417911
Atomization enthalpy at 298.15 K (kcal/mol): -1550.5251657891
Atomization free energy at 298.15 K (kcal/mol): -1432.704075949