Molecule SMILES: C1CC2(O1)C1CCC2O1
Rotational constants A, B, C (GHz): 3.40578, 1.4966, 1.34238
Dipole moment mu (Debye): 3.1838
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1017.493
Zero-point vibrational energy (Hartree): 0.160853
Internal energy at 0 K (Hartree): -422.98289
Internal energy at 298.15 K (Hartree): -422.975634
Enthalpy at 298.15 K (Hartree): -422.97469
Free energy at 298.15 K (Hartree): -423.014722
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1834.5840573821
Atomization energy at 298.15 K (kcal/mol): -1846.917746777
Atomization enthalpy at 298.15 K (kcal/mol): -1857.586654795
Atomization free energy at 298.15 K (kcal/mol): -1705.048002021