Molecule SMILES: OC1C2CC11CCC1O2
Rotational constants A, B, C (GHz): 2.54445, 1.8763, 1.45851
Dipole moment mu (Debye): 0.8385
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 961.747
Zero-point vibrational energy (Hartree): 0.161
Internal energy at 0 K (Hartree): -422.953435
Internal energy at 298.15 K (Hartree): -422.946343
Enthalpy at 298.15 K (Hartree): -422.945399
Free energy at 298.15 K (Hartree): -422.984382
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1816.1007797871
Atomization energy at 298.15 K (kcal/mol): -1828.5373806581
Atomization enthalpy at 298.15 K (kcal/mol): -1839.206288676
Atomization free energy at 298.15 K (kcal/mol): -1686.0093789611