Molecule SMILES: CC(CO)(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.79789, 1.4296, 1.35014
Dipole moment mu (Debye): 1.3301
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1178.1759
Zero-point vibrational energy (Hartree): 0.179782
Internal energy at 0 K (Hartree): -387.039976
Internal energy at 298.15 K (Hartree): -387.029762
Enthalpy at 298.15 K (Hartree): -387.028817
Free energy at 298.15 K (Hartree): -387.074744
Heat capacity at 298.15 K (cal/mol K): 38.509
Atomization energy at 0 K (kcal/mol): -2006.7392690051
Atomization energy at 298.15 K (kcal/mol): -2018.994519775
Atomization enthalpy at 298.15 K (kcal/mol): -2030.848792294
Atomization free energy at 298.15 K (kcal/mol): -1865.930641968