Molecule SMILES: OC1C2CCCCCC12
Rotational constants A, B, C (GHz): 2.50634, 1.37958, 1.10685
Dipole moment mu (Debye): 1.2801
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1212.6464
Zero-point vibrational energy (Hartree): 0.208719
Internal energy at 0 K (Hartree): -388.292202
Internal energy at 298.15 K (Hartree): -388.283746
Enthalpy at 298.15 K (Hartree): -388.282802
Free energy at 298.15 K (Hartree): -388.324762
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -2164.670734125
Atomization energy at 298.15 K (kcal/mol): -2179.8062512051
Atomization enthalpy at 298.15 K (kcal/mol): -2192.847143243
Atomization free energy at 298.15 K (kcal/mol): -2009.105605444