Molecule SMILES: O=C1CC2OCC12C#C
Rotational constants A, B, C (GHz): 2.22607, 1.74384, 1.24796
Dipole moment mu (Debye): 1.7782
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1018.5877
Zero-point vibrational energy (Hartree): 0.110549
Internal energy at 0 K (Hartree): -420.569379
Internal energy at 298.15 K (Hartree): -420.561412
Enthalpy at 298.15 K (Hartree): -420.560468
Free energy at 298.15 K (Hartree): -420.602129
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1575.7874231111
Atomization energy at 298.15 K (kcal/mol): -1584.120742631
Atomization enthalpy at 298.15 K (kcal/mol): -1592.417666629
Atomization free energy at 298.15 K (kcal/mol): -1473.569344556