Molecule SMILES: CC(CO)C1CCC1C
Rotational constants A, B, C (GHz): 2.57606, 1.02979, 0.82486
Dipole moment mu (Debye): 1.3856
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1507.0672
Zero-point vibrational energy (Hartree): 0.227981
Internal energy at 0 K (Hartree): -389.48276
Internal energy at 298.15 K (Hartree): -389.472142
Enthalpy at 298.15 K (Hartree): -389.471198
Free energy at 298.15 K (Hartree): -389.51818
Heat capacity at 298.15 K (cal/mol K): 39.831
Atomization energy at 0 K (kcal/mol): -2283.904974233
Atomization energy at 298.15 K (kcal/mol): -2299.4609223431
Atomization enthalpy at 298.15 K (kcal/mol): -2313.687806391
Atomization free energy at 298.15 K (kcal/mol): -2116.76355952