Molecule SMILES: OC1C(C=O)C1(O)C#C
Rotational constants A, B, C (GHz): 3.09156, 1.2175, 1.1336
Dipole moment mu (Debye): 2.7356
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1104.1954
Zero-point vibrational energy (Hartree): 0.109112
Internal energy at 0 K (Hartree): -457.712232
Internal energy at 298.15 K (Hartree): -457.70348
Enthalpy at 298.15 K (Hartree): -457.702536
Free energy at 298.15 K (Hartree): -457.74531
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1528.753113525
Atomization energy at 298.15 K (kcal/mol): -1536.593210971
Atomization enthalpy at 298.15 K (kcal/mol): -1544.890134969
Atomization free energy at 298.15 K (kcal/mol): -1426.4848342501