Molecule SMILES: CC1CCC(=O)OC1
Rotational constants A, B, C (GHz): 4.53298, 1.46263, 1.16479
Dipole moment mu (Debye): 4.5842
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1029.7701
Zero-point vibrational energy (Hartree): 0.154878
Internal energy at 0 K (Hartree): -384.993988
Internal energy at 298.15 K (Hartree): -384.986232
Enthalpy at 298.15 K (Hartree): -384.985288
Free energy at 298.15 K (Hartree): -385.02618
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1745.3962032121
Atomization energy at 298.15 K (kcal/mol): -1756.526957854
Atomization enthalpy at 298.15 K (kcal/mol): -1766.6034973761
Atomization free energy at 298.15 K (kcal/mol): -1625.2131694961