Molecule SMILES: CC(CO)C1CC1C
Rotational constants A, B, C (GHz): 3.02513, 1.29108, 1.01796
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1232.2734
Zero-point vibrational energy (Hartree): 0.198821
Internal energy at 0 K (Hartree): -350.194054
Internal energy at 298.15 K (Hartree): -350.184265
Enthalpy at 298.15 K (Hartree): -350.18332
Free energy at 298.15 K (Hartree): -350.228511
Heat capacity at 298.15 K (cal/mol K): 35.995
Atomization energy at 0 K (kcal/mol): -2006.930031741
Atomization energy at 298.15 K (kcal/mol): -2020.339899071
Atomization enthalpy at 298.15 K (kcal/mol): -2032.787795104
Atomization free energy at 298.15 K (kcal/mol): -1861.6824060381