Molecule SMILES: CC(O)CCC1CC1
Rotational constants A, B, C (GHz): 5.24198, 0.81883, 0.74838
Dipole moment mu (Debye): 1.4368
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1572.3766
Zero-point vibrational energy (Hartree): 0.19899
Internal energy at 0 K (Hartree): -350.197461
Internal energy at 298.15 K (Hartree): -350.187844
Enthalpy at 298.15 K (Hartree): -350.186899
Free energy at 298.15 K (Hartree): -350.232341
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -2009.067954904
Atomization energy at 298.15 K (kcal/mol): -2022.585753782
Atomization enthalpy at 298.15 K (kcal/mol): -2035.033649815
Atomization free energy at 298.15 K (kcal/mol): -1864.085765508