Molecule SMILES: C#CC1OCOC1C#C
Rotational constants A, B, C (GHz): 2.19092, 1.73509, 1.1389
Dipole moment mu (Debye): 1.049
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1060.8123
Zero-point vibrational energy (Hartree): 0.110396
Internal energy at 0 K (Hartree): -420.538953
Internal energy at 298.15 K (Hartree): -420.530374
Enthalpy at 298.15 K (Hartree): -420.52943
Free energy at 298.15 K (Hartree): -420.572986
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1556.694834277
Atomization energy at 298.15 K (kcal/mol): -1564.644118289
Atomization enthalpy at 298.15 K (kcal/mol): -1572.941042287
Atomization free energy at 298.15 K (kcal/mol): -1455.281849769