Molecule SMILES: O=C1CC2OC2(C1)C#C
Rotational constants A, B, C (GHz): 3.86501, 1.19537, 1.02522
Dipole moment mu (Debye): 2.759
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1130.1358
Zero-point vibrational energy (Hartree): 0.110769
Internal energy at 0 K (Hartree): -420.604607
Internal energy at 298.15 K (Hartree): -420.596819
Enthalpy at 298.15 K (Hartree): -420.595875
Free energy at 298.15 K (Hartree): -420.637093
Heat capacity at 298.15 K (cal/mol K): 29.795
Atomization energy at 0 K (kcal/mol): -1597.893310163
Atomization energy at 298.15 K (kcal/mol): -1606.338953794
Atomization enthalpy at 298.15 K (kcal/mol): -1614.635877792
Atomization free energy at 298.15 K (kcal/mol): -1495.509569232