Molecule SMILES: CC1OCC11CCCC1
Rotational constants A, B, C (GHz): 2.92636, 1.23738, 1.09657
Dipole moment mu (Debye): 1.8861
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1241.5017
Zero-point vibrational energy (Hartree): 0.207014
Internal energy at 0 K (Hartree): -388.294364
Internal energy at 298.15 K (Hartree): -388.285332
Enthalpy at 298.15 K (Hartree): -388.284388
Free energy at 298.15 K (Hartree): -388.329612
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -2166.027408583
Atomization energy at 298.15 K (kcal/mol): -2180.801480479
Atomization enthalpy at 298.15 K (kcal/mol): -2193.842372517
Atomization free energy at 298.15 K (kcal/mol): -2012.149024094