Molecule SMILES: OCC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 3.74164, 1.19058, 1.14767
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1161.7583
Zero-point vibrational energy (Hartree): 0.185565
Internal energy at 0 K (Hartree): -387.049336
Internal energy at 298.15 K (Hartree): -387.041835
Enthalpy at 298.15 K (Hartree): -387.040891
Free energy at 298.15 K (Hartree): -387.081409
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -2012.612753245
Atomization energy at 298.15 K (kcal/mol): -2026.570435932
Atomization enthalpy at 298.15 K (kcal/mol): -2038.42533596
Atomization free energy at 298.15 K (kcal/mol): -1870.1129894531