Molecule SMILES: OCC1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.69956, 1.23602, 1.13933
Dipole moment mu (Debye): 2.3748
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1163.3485
Zero-point vibrational energy (Hartree): 0.15989
Internal energy at 0 K (Hartree): -423.037907
Internal energy at 298.15 K (Hartree): -423.02935
Enthalpy at 298.15 K (Hartree): -423.028406
Free energy at 298.15 K (Hartree): -423.07179
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1869.1077200351
Atomization energy at 298.15 K (kcal/mol): -1880.6250202211
Atomization enthalpy at 298.15 K (kcal/mol): -1891.293928239
Atomization free energy at 298.15 K (kcal/mol): -1740.8586856331