Molecule SMILES: C1CCC(C1)C2COC2
Rotational constants A, B, C (GHz): 4.03969, 0.91112, 0.79155
Dipole moment mu (Debye): 2.0277
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1496.8787
Zero-point vibrational energy (Hartree): 0.207858
Internal energy at 0 K (Hartree): -388.285644
Internal energy at 298.15 K (Hartree): -388.276597
Enthalpy at 298.15 K (Hartree): -388.275653
Free energy at 298.15 K (Hartree): -388.321937
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -2160.555530103
Atomization energy at 298.15 K (kcal/mol): -2175.320189364
Atomization enthalpy at 298.15 K (kcal/mol): -2188.361081402
Atomization free energy at 298.15 K (kcal/mol): -2007.332892519