Molecule SMILES: O=C1OCC(O1)C#C
Rotational constants A, B, C (GHz): 4.41269, 1.58438, 1.37726
Dipole moment mu (Debye): 4.9646
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 867.9362
Zero-point vibrational energy (Hartree): 0.083689
Internal energy at 0 K (Hartree): -418.484351
Internal energy at 298.15 K (Hartree): -418.477512
Enthalpy at 298.15 K (Hartree): -418.476567
Free energy at 298.15 K (Hartree): -418.516061
Heat capacity at 298.15 K (cal/mol K): 24.299
Atomization energy at 0 K (kcal/mol): -1289.9464059581
Atomization energy at 298.15 K (kcal/mol): -1296.32064238
Atomization enthalpy at 298.15 K (kcal/mol): -1302.838578363
Atomization free energy at 298.15 K (kcal/mol): -1209.317774548