Molecule SMILES: OCC1C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.13377, 1.65687, 1.25835
Dipole moment mu (Debye): 3.4389
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1100.2283
Zero-point vibrational energy (Hartree): 0.184799
Internal energy at 0 K (Hartree): -424.218052
Internal energy at 298.15 K (Hartree): -424.209603
Enthalpy at 298.15 K (Hartree): -424.208659
Free energy at 298.15 K (Hartree): -424.250992
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1981.8077089261
Atomization energy at 298.15 K (kcal/mol): -1995.1698855721
Atomization enthalpy at 298.15 K (kcal/mol): -2007.0247856
Atomization free energy at 298.15 K (kcal/mol): -1839.5959717651