Molecule SMILES: O=C1COC(C1)C#C
Rotational constants A, B, C (GHz): 3.71633, 1.59265, 1.43818
Dipole moment mu (Debye): 1.685
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 889.7967
Zero-point vibrational energy (Hartree): 0.10589
Internal energy at 0 K (Hartree): -382.520362
Internal energy at 298.15 K (Hartree): -382.513066
Enthalpy at 298.15 K (Hartree): -382.512122
Free energy at 298.15 K (Hartree): -382.552295
Heat capacity at 298.15 K (cal/mol K): 26.911
Atomization energy at 0 K (kcal/mol): -1448.876865406
Atomization energy at 298.15 K (kcal/mol): -1456.742063212
Atomization enthalpy at 298.15 K (kcal/mol): -1464.446618714
Atomization free energy at 298.15 K (kcal/mol): -1355.273230403