Molecule SMILES: OC1COC1C#CC=O
Rotational constants A, B, C (GHz): 3.8665, 0.78785, 0.69814
Dipole moment mu (Debye): 2.7982
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1548.7672
Zero-point vibrational energy (Hartree): 0.109994
Internal energy at 0 K (Hartree): -457.704255
Internal energy at 298.15 K (Hartree): -457.695021
Enthalpy at 298.15 K (Hartree): -457.694077
Free energy at 298.15 K (Hartree): -457.740155
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1523.7474742321
Atomization energy at 298.15 K (kcal/mol): -1531.28511234
Atomization enthalpy at 298.15 K (kcal/mol): -1539.582036338
Atomization free energy at 298.15 K (kcal/mol): -1423.250025355