Molecule SMILES: OCC1CC2CCCC12
Rotational constants A, B, C (GHz): 2.96687, 1.15615, 1.03917
Dipole moment mu (Debye): 1.2974
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1275.2773
Zero-point vibrational energy (Hartree): 0.208347
Internal energy at 0 K (Hartree): -388.291559
Internal energy at 298.15 K (Hartree): -388.282983
Enthalpy at 298.15 K (Hartree): -388.282038
Free energy at 298.15 K (Hartree): -388.324841
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -2164.2672458381
Atomization energy at 298.15 K (kcal/mol): -2179.3274618381
Atomization enthalpy at 298.15 K (kcal/mol): -2192.367726367
Atomization free energy at 298.15 K (kcal/mol): -2009.1551786551