Molecule SMILES: OC1C2CC1C2O
Rotational constants A, B, C (GHz): 4.91313, 2.40084, 2.00986
Dipole moment mu (Debye): 2.1728
Isotropic polarizability alpha (Bohr^3): 57.06
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 670.7171
Zero-point vibrational energy (Hartree): 0.125628
Internal energy at 0 K (Hartree): -345.591597
Internal energy at 298.15 K (Hartree): -345.585249
Enthalpy at 298.15 K (Hartree): -345.584305
Free energy at 298.15 K (Hartree): -345.621344
Heat capacity at 298.15 K (cal/mol K): 24.863
Atomization energy at 0 K (kcal/mol): -1397.082900055
Atomization energy at 298.15 K (kcal/mol): -1406.430901628
Atomization enthalpy at 298.15 K (kcal/mol): -1414.7290806439
Atomization free energy at 298.15 K (kcal/mol): -1297.8636870111