Molecule SMILES: CC1OCCC11CCC1
Rotational constants A, B, C (GHz): 2.56814, 1.45308, 1.15808
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1180.7431
Zero-point vibrational energy (Hartree): 0.206973
Internal energy at 0 K (Hartree): -388.292546
Internal energy at 298.15 K (Hartree): -388.283745
Enthalpy at 298.15 K (Hartree): -388.2828
Free energy at 298.15 K (Hartree): -388.326184
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -2164.8865972211
Atomization energy at 298.15 K (kcal/mol): -2179.805623696
Atomization enthalpy at 298.15 K (kcal/mol): -2192.845888225
Atomization free energy at 298.15 K (kcal/mol): -2009.997923242