Molecule SMILES: OCC1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.03477, 1.40422, 0.94571
Dipole moment mu (Debye): 2.6556
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1238.319
Zero-point vibrational energy (Hartree): 0.133028
Internal energy at 0 K (Hartree): -421.79018
Internal energy at 298.15 K (Hartree): -421.78088
Enthalpy at 298.15 K (Hartree): -421.779936
Free energy at 298.15 K (Hartree): -421.824756
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1713.9994179061
Atomization energy at 298.15 K (kcal/mol): -1723.273373417
Atomization enthalpy at 298.15 K (kcal/mol): -1732.756289425
Atomization free energy at 298.15 K (kcal/mol): -1599.5562090131