Molecule SMILES: CC12OC1C(C#C)C2=O
Rotational constants A, B, C (GHz): 3.16285, 1.33718, 1.0588
Dipole moment mu (Debye): 2.8842
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1123.2332
Zero-point vibrational energy (Hartree): 0.109108
Internal energy at 0 K (Hartree): -420.568164
Internal energy at 298.15 K (Hartree): -420.55956
Enthalpy at 298.15 K (Hartree): -420.558616
Free energy at 298.15 K (Hartree): -420.60151
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1575.0249996761
Atomization energy at 298.15 K (kcal/mol): -1582.9585959631
Atomization enthalpy at 298.15 K (kcal/mol): -1591.255519961
Atomization free energy at 298.15 K (kcal/mol): -1473.180916485