Molecule SMILES: C#CC(=O)OC1CCC1
Rotational constants A, B, C (GHz): 4.63882, 0.86039, 0.78462
Dipole moment mu (Debye): 1.9259
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1455.7882
Zero-point vibrational energy (Hartree): 0.134357
Internal energy at 0 K (Hartree): -421.808421
Internal energy at 298.15 K (Hartree): -421.799577
Enthalpy at 298.15 K (Hartree): -421.798633
Free energy at 298.15 K (Hartree): -421.843062
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1725.4458095751
Atomization energy at 298.15 K (kcal/mol): -1735.00590919
Atomization enthalpy at 298.15 K (kcal/mol): -1744.488825198
Atomization free energy at 298.15 K (kcal/mol): -1611.043388767