Molecule SMILES: CC1COC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.10389, 1.86072, 1.25776
Dipole moment mu (Debye): 4.3459
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1065.901
Zero-point vibrational energy (Hartree): 0.160136
Internal energy at 0 K (Hartree): -423.069162
Internal energy at 298.15 K (Hartree): -423.060896
Enthalpy at 298.15 K (Hartree): -423.059952
Free energy at 298.15 K (Hartree): -423.101987
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1888.7205138301
Atomization energy at 298.15 K (kcal/mol): -1900.420419135
Atomization enthalpy at 298.15 K (kcal/mol): -1911.089327153
Atomization free energy at 298.15 K (kcal/mol): -1759.807574906