Molecule SMILES: CC1CCCOC(=O)C1
Rotational constants A, B, C (GHz): 2.12293, 1.53042, 0.97335
Dipole moment mu (Debye): 4.4508
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1252.7314
Zero-point vibrational energy (Hartree): 0.183971
Internal energy at 0 K (Hartree): -424.279537
Internal energy at 298.15 K (Hartree): -424.270857
Enthalpy at 298.15 K (Hartree): -424.269913
Free energy at 298.15 K (Hartree): -424.312859
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -2020.3900997911
Atomization energy at 298.15 K (kcal/mol): -2033.607321858
Atomization enthalpy at 298.15 K (kcal/mol): -2045.462221886
Atomization free energy at 298.15 K (kcal/mol): -1878.4180710681