Molecule SMILES: OC1CC11CC(=O)O1
Rotational constants A, B, C (GHz): 5.26884, 1.36162, 1.25274
Dipole moment mu (Debye): 4.7512
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 947.8131
Zero-point vibrational energy (Hartree): 0.105884
Internal energy at 0 K (Hartree): -419.675763
Internal energy at 298.15 K (Hartree): -419.668574
Enthalpy at 298.15 K (Hartree): -419.66763
Free energy at 298.15 K (Hartree): -419.70724
Heat capacity at 298.15 K (cal/mol K): 26.856
Atomization energy at 0 K (kcal/mol): -1409.7165387521
Atomization energy at 298.15 K (kcal/mol): -1417.6482525121
Atomization enthalpy at 298.15 K (kcal/mol): -1425.352808014
Atomization free energy at 298.15 K (kcal/mol): -1315.570735973