Molecule SMILES: CCOC1CCC1CC
Rotational constants A, B, C (GHz): 2.656, 0.90059, 0.72825
Dipole moment mu (Debye): 0.9079
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1698.0268
Zero-point vibrational energy (Hartree): 0.227602
Internal energy at 0 K (Hartree): -389.484654
Internal energy at 298.15 K (Hartree): -389.473947
Enthalpy at 298.15 K (Hartree): -389.473003
Free energy at 298.15 K (Hartree): -389.521142
Heat capacity at 298.15 K (cal/mol K): 38.944
Atomization energy at 0 K (kcal/mol): -2285.093476279
Atomization energy at 298.15 K (kcal/mol): -2300.593576088
Atomization enthalpy at 298.15 K (kcal/mol): -2314.820460136
Atomization free energy at 298.15 K (kcal/mol): -2118.622241178