Molecule SMILES: C1C2CC3COCC12O3
Rotational constants A, B, C (GHz): 2.69218, 2.03363, 1.60082
Dipole moment mu (Debye): 0.9164
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 906.7641
Zero-point vibrational energy (Hartree): 0.162227
Internal energy at 0 K (Hartree): -422.999573
Internal energy at 298.15 K (Hartree): -422.992876
Enthalpy at 298.15 K (Hartree): -422.991932
Free energy at 298.15 K (Hartree): -423.030177
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1845.0527900291
Atomization energy at 298.15 K (kcal/mol): -1857.7372569551
Atomization enthalpy at 298.15 K (kcal/mol): -1868.4061649731
Atomization free energy at 298.15 K (kcal/mol): -1714.746153616