Molecule SMILES: OCC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.13259, 1.34362, 1.2289
Dipole moment mu (Debye): 1.1647
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1112.3385
Zero-point vibrational energy (Hartree): 0.184522
Internal energy at 0 K (Hartree): -387.04104
Internal energy at 298.15 K (Hartree): -387.033235
Enthalpy at 298.15 K (Hartree): -387.032291
Free energy at 298.15 K (Hartree): -387.073443
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -2007.4069385811
Atomization energy at 298.15 K (kcal/mol): -2021.173858532
Atomization enthalpy at 298.15 K (kcal/mol): -2033.02875856
Atomization free energy at 298.15 K (kcal/mol): -1865.1142527591