Molecule SMILES: CC(O)CC12CC(C1)O2
Rotational constants A, B, C (GHz): 3.63354, 1.0118, 0.93514
Dipole moment mu (Debye): 2.508
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1350.6586
Zero-point vibrational energy (Hartree): 0.180908
Internal energy at 0 K (Hartree): -424.1619
Internal energy at 298.15 K (Hartree): -424.152766
Enthalpy at 298.15 K (Hartree): -424.151822
Free energy at 298.15 K (Hartree): -424.196116
Heat capacity at 298.15 K (cal/mol K): 34.985
Atomization energy at 0 K (kcal/mol): -1946.5718235581
Atomization energy at 298.15 K (kcal/mol): -1959.5041565391
Atomization enthalpy at 298.15 K (kcal/mol): -1971.359056567
Atomization free energy at 298.15 K (kcal/mol): -1805.160787881