Molecule SMILES: OCC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.9617, 1.21882, 1.14736
Dipole moment mu (Debye): 1.1847
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1183.7693
Zero-point vibrational energy (Hartree): 0.184475
Internal energy at 0 K (Hartree): -387.052926
Internal energy at 298.15 K (Hartree): -387.044771
Enthalpy at 298.15 K (Hartree): -387.043827
Free energy at 298.15 K (Hartree): -387.085664
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -2014.8655105551
Atomization energy at 298.15 K (kcal/mol): -2028.4128023561
Atomization enthalpy at 298.15 K (kcal/mol): -2040.267702384
Atomization free energy at 298.15 K (kcal/mol): -1872.783040248