Molecule SMILES: OCCC1CC2CC12
Rotational constants A, B, C (GHz): 5.33449, 1.02785, 0.97056
Dipole moment mu (Debye): 1.4642
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1249.0283
Zero-point vibrational energy (Hartree): 0.177539
Internal energy at 0 K (Hartree): -348.967284
Internal energy at 298.15 K (Hartree): -348.959044
Enthalpy at 298.15 K (Hartree): -348.9581
Free energy at 298.15 K (Hartree): -349.000289
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1864.972435725
Atomization energy at 298.15 K (kcal/mol): -1877.5772090081
Atomization enthalpy at 298.15 K (kcal/mol): -1888.83974054
Atomization free energy at 298.15 K (kcal/mol): -1732.184628726