Molecule SMILES: C(C1CO1)C1C2CCC12
Rotational constants A, B, C (GHz): 3.57069, 1.05161, 0.97812
Dipole moment mu (Debye): 1.5677
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1301.5286
Zero-point vibrational energy (Hartree): 0.183339
Internal energy at 0 K (Hartree): -387.033541
Internal energy at 298.15 K (Hartree): -387.025235
Enthalpy at 298.15 K (Hartree): -387.024291
Free energy at 298.15 K (Hartree): -387.067142
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -2002.7012485901
Atomization energy at 298.15 K (kcal/mol): -2016.153786532
Atomization enthalpy at 298.15 K (kcal/mol): -2028.00868656
Atomization free energy at 298.15 K (kcal/mol): -1861.16031855