Molecule SMILES: CC1OC11C(C)CC1O
Rotational constants A, B, C (GHz): 1.95697, 1.59917, 1.0915
Dipole moment mu (Debye): 1.9425
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1212.9626
Zero-point vibrational energy (Hartree): 0.180294
Internal energy at 0 K (Hartree): -424.201469
Internal energy at 298.15 K (Hartree): -424.19176
Enthalpy at 298.15 K (Hartree): -424.190816
Free energy at 298.15 K (Hartree): -424.235628
Heat capacity at 298.15 K (cal/mol K): 36.561
Atomization energy at 0 K (kcal/mol): -1971.401727179
Atomization energy at 298.15 K (kcal/mol): -1983.9732424851
Atomization enthalpy at 298.15 K (kcal/mol): -1995.828142513
Atomization free energy at 298.15 K (kcal/mol): -1829.9549234891