Molecule SMILES: CC(C)C(C#C)C(C)=O
Rotational constants A, B, C (GHz): 1.85048, 1.44325, 0.9419
Dipole moment mu (Debye): 2.1711
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1341.9115
Zero-point vibrational energy (Hartree): 0.177841
Internal energy at 0 K (Hartree): -387.086318
Internal energy at 298.15 K (Hartree): -387.075266
Enthalpy at 298.15 K (Hartree): -387.074322
Free energy at 298.15 K (Hartree): -387.122579
Heat capacity at 298.15 K (cal/mol K): 39.806
Atomization energy at 0 K (kcal/mol): -2035.8192910831
Atomization energy at 298.15 K (kcal/mol): -2047.5486893111
Atomization enthalpy at 298.15 K (kcal/mol): -2059.403589339
Atomization free energy at 298.15 K (kcal/mol): -1895.947534983