Molecule SMILES: OCC12CC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 3.31864, 1.22178, 1.08208
Dipole moment mu (Debye): 4.273
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1156.8263
Zero-point vibrational energy (Hartree): 0.159953
Internal energy at 0 K (Hartree): -423.031223
Internal energy at 298.15 K (Hartree): -423.023129
Enthalpy at 298.15 K (Hartree): -423.022185
Free energy at 298.15 K (Hartree): -423.063911
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1864.9134498791
Atomization energy at 298.15 K (kcal/mol): -1876.7212867321
Atomization enthalpy at 298.15 K (kcal/mol): -1887.39019475
Atomization free energy at 298.15 K (kcal/mol): -1735.914542222