Molecule SMILES: CCC(O)C1CC1CC
Rotational constants A, B, C (GHz): 3.17936, 0.78054, 0.70982
Dipole moment mu (Debye): 1.3998
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1764.9711
Zero-point vibrational energy (Hartree): 0.227025
Internal energy at 0 K (Hartree): -389.487222
Internal energy at 298.15 K (Hartree): -389.47602
Enthalpy at 298.15 K (Hartree): -389.475076
Free energy at 298.15 K (Hartree): -389.524028
Heat capacity at 298.15 K (cal/mol K): 40.985
Atomization energy at 0 K (kcal/mol): -2286.704919391
Atomization energy at 298.15 K (kcal/mol): -2301.894402245
Atomization enthalpy at 298.15 K (kcal/mol): -2316.121286293
Atomization free energy at 298.15 K (kcal/mol): -2120.433232152