Molecule SMILES: CCC1COC2CCC12
Rotational constants A, B, C (GHz): 3.08315, 1.19794, 0.99132
Dipole moment mu (Debye): 1.5466
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1301.9602
Zero-point vibrational energy (Hartree): 0.207438
Internal energy at 0 K (Hartree): -388.292678
Internal energy at 298.15 K (Hartree): -388.283888
Enthalpy at 298.15 K (Hartree): -388.282944
Free energy at 298.15 K (Hartree): -388.326505
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -2164.9694284091
Atomization energy at 298.15 K (kcal/mol): -2179.895357483
Atomization enthalpy at 298.15 K (kcal/mol): -2192.936249521
Atomization free energy at 298.15 K (kcal/mol): -2010.199353631