Molecule SMILES: CC1OCCCC11CC1
Rotational constants A, B, C (GHz): 2.24185, 1.70186, 1.13044
Dipole moment mu (Debye): 1.0906
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1173.5661
Zero-point vibrational energy (Hartree): 0.207416
Internal energy at 0 K (Hartree): -388.29494
Internal energy at 298.15 K (Hartree): -388.286377
Enthalpy at 298.15 K (Hartree): -388.285433
Free energy at 298.15 K (Hartree): -388.327594
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -2166.388853767
Atomization energy at 298.15 K (kcal/mol): -2181.457227384
Atomization enthalpy at 298.15 K (kcal/mol): -2194.498119422
Atomization free energy at 298.15 K (kcal/mol): -2010.882710932