Molecule SMILES: OC12CC3C1COC23
Rotational constants A, B, C (GHz): 3.38109, 2.44045, 2.00517
Dipole moment mu (Debye): 0.819
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 731.2433
Zero-point vibrational energy (Hartree): 0.132002
Internal energy at 0 K (Hartree): -383.694083
Internal energy at 298.15 K (Hartree): -383.687871
Enthalpy at 298.15 K (Hartree): -383.686927
Free energy at 298.15 K (Hartree): -383.724032
Heat capacity at 298.15 K (cal/mol K): 25.259
Atomization energy at 0 K (kcal/mol): -1557.545736481
Atomization energy at 298.15 K (kcal/mol): -1567.868259531
Atomization enthalpy at 298.15 K (kcal/mol): -1576.758807043
Atomization free energy at 298.15 K (kcal/mol): -1449.32616185