Molecule SMILES: CC(O)CC1CCC1C
Rotational constants A, B, C (GHz): 3.00746, 0.89567, 0.75932
Dipole moment mu (Debye): 1.3504
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1621.831
Zero-point vibrational energy (Hartree): 0.227657
Internal energy at 0 K (Hartree): -389.488354
Internal energy at 298.15 K (Hartree): -389.477743
Enthalpy at 298.15 K (Hartree): -389.476799
Free energy at 298.15 K (Hartree): -389.524243
Heat capacity at 298.15 K (cal/mol K): 39.875
Atomization energy at 0 K (kcal/mol): -2287.4152595791
Atomization energy at 298.15 K (kcal/mol): -2302.975600252
Atomization enthalpy at 298.15 K (kcal/mol): -2317.2024843
Atomization free energy at 298.15 K (kcal/mol): -2120.568146587