Molecule SMILES: CCCOC1(CCC1)C
Rotational constants A, B, C (GHz): 3.59584, 0.76063, 0.73171
Dipole moment mu (Debye): 0.8962
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1745.7062
Zero-point vibrational energy (Hartree): 0.227125
Internal energy at 0 K (Hartree): -389.486908
Internal energy at 298.15 K (Hartree): -389.476243
Enthalpy at 298.15 K (Hartree): -389.475298
Free energy at 298.15 K (Hartree): -389.523151
Heat capacity at 298.15 K (cal/mol K): 39.468
Atomization energy at 0 K (kcal/mol): -2286.5078815651
Atomization energy at 298.15 K (kcal/mol): -2302.034336752
Atomization enthalpy at 298.15 K (kcal/mol): -2316.260593291
Atomization free energy at 298.15 K (kcal/mol): -2119.882906759