Molecule SMILES: OC1C2CC1(C#C)C2=O
Rotational constants A, B, C (GHz): 2.04349, 1.82079, 1.17322
Dipole moment mu (Debye): 3.0047
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1047.0058
Zero-point vibrational energy (Hartree): 0.110921
Internal energy at 0 K (Hartree): -420.550173
Internal energy at 298.15 K (Hartree): -420.542103
Enthalpy at 298.15 K (Hartree): -420.541158
Free energy at 298.15 K (Hartree): -420.582595
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1563.735485257
Atomization energy at 298.15 K (kcal/mol): -1572.00417135
Atomization enthalpy at 298.15 K (kcal/mol): -1580.300467839
Atomization free energy at 298.15 K (kcal/mol): -1461.3115837501