Molecule SMILES: OC12CC1CCCOC2
Rotational constants A, B, C (GHz): 2.41132, 1.60022, 1.18223
Dipole moment mu (Debye): 1.8831
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1116.7135
Zero-point vibrational energy (Hartree): 0.184307
Internal energy at 0 K (Hartree): -424.215665
Internal energy at 298.15 K (Hartree): -424.207549
Enthalpy at 298.15 K (Hartree): -424.206604
Free energy at 298.15 K (Hartree): -424.247761
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1980.3098449431
Atomization energy at 298.15 K (kcal/mol): -1993.880982086
Atomization enthalpy at 298.15 K (kcal/mol): -2005.735254605
Atomization free energy at 298.15 K (kcal/mol): -1837.5684901861