Molecule SMILES: OC1CC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.49432, 1.45585, 1.08886
Dipole moment mu (Debye): 4.0396
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1093.3059
Zero-point vibrational energy (Hartree): 0.111123
Internal energy at 0 K (Hartree): -457.761813
Internal energy at 298.15 K (Hartree): -457.753421
Enthalpy at 298.15 K (Hartree): -457.752477
Free energy at 298.15 K (Hartree): -457.795033
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1559.8656372541
Atomization energy at 298.15 K (kcal/mol): -1567.93163794
Atomization enthalpy at 298.15 K (kcal/mol): -1576.228561938
Atomization free energy at 298.15 K (kcal/mol): -1457.686464257