Molecule SMILES: CC1OC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.37157, 1.26851, 1.14475
Dipole moment mu (Debye): 2.2468
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1142.6803
Zero-point vibrational energy (Hartree): 0.158122
Internal energy at 0 K (Hartree): -422.936314
Internal energy at 298.15 K (Hartree): -422.928136
Enthalpy at 298.15 K (Hartree): -422.927192
Free energy at 298.15 K (Hartree): -422.970092
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1805.3571981981
Atomization energy at 298.15 K (kcal/mol): -1817.112324295
Atomization enthalpy at 298.15 K (kcal/mol): -1827.781232313
Atomization free energy at 298.15 K (kcal/mol): -1677.0422753511