Molecule SMILES: O=CC#CC1OC1C#C
Rotational constants A, B, C (GHz): 3.12629, 0.82288, 0.68597
Dipole moment mu (Debye): 2.6209
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1537.7847
Zero-point vibrational energy (Hartree): 0.085322
Internal energy at 0 K (Hartree): -419.333112
Internal energy at 298.15 K (Hartree): -419.324109
Enthalpy at 298.15 K (Hartree): -419.323164
Free energy at 298.15 K (Hartree): -419.368471
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1427.8703741221
Atomization energy at 298.15 K (kcal/mol): -1433.77648883
Atomization enthalpy at 298.15 K (kcal/mol): -1440.886793309
Atomization free energy at 298.15 K (kcal/mol): -1340.6604283201