Molecule SMILES: CCC1C2CCOC12
Rotational constants A, B, C (GHz): 3.70892, 1.53366, 1.43816
Dipole moment mu (Debye): 1.4218
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 995.561
Zero-point vibrational energy (Hartree): 0.178452
Internal energy at 0 K (Hartree): -348.995266
Internal energy at 298.15 K (Hartree): -348.987409
Enthalpy at 298.15 K (Hartree): -348.986465
Free energy at 298.15 K (Hartree): -349.027805
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1882.5313925631
Atomization energy at 298.15 K (kcal/mol): -1895.3765017931
Atomization enthalpy at 298.15 K (kcal/mol): -1906.639033325
Atomization free energy at 298.15 K (kcal/mol): -1749.4511663701