Molecule SMILES: CC1OCC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.14362, 1.81622, 1.22765
Dipole moment mu (Debye): 2.2247
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1075.6909
Zero-point vibrational energy (Hartree): 0.158769
Internal energy at 0 K (Hartree): -423.041911
Internal energy at 298.15 K (Hartree): -423.033413
Enthalpy at 298.15 K (Hartree): -423.032469
Free energy at 298.15 K (Hartree): -423.075118
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1871.6202660711
Atomization energy at 298.15 K (kcal/mol): -1883.174589288
Atomization enthalpy at 298.15 K (kcal/mol): -1893.843497306
Atomization free energy at 298.15 K (kcal/mol): -1742.947035585