Molecule SMILES: OC12CC3CCC1OC23
Rotational constants A, B, C (GHz): 2.73252, 1.83888, 1.61572
Dipole moment mu (Debye): 2.5227
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 922.1729
Zero-point vibrational energy (Hartree): 0.161307
Internal energy at 0 K (Hartree): -423.000305
Internal energy at 298.15 K (Hartree): -422.993223
Enthalpy at 298.15 K (Hartree): -422.992279
Free energy at 298.15 K (Hartree): -423.031245
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1845.5121266171
Atomization energy at 298.15 K (kcal/mol): -1857.9550025781
Atomization enthalpy at 298.15 K (kcal/mol): -1868.623910596
Atomization free energy at 298.15 K (kcal/mol): -1715.4163332281