Molecule SMILES: OCC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 4.13374, 0.88663, 0.80592
Dipole moment mu (Debye): 1.2774
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1498.119
Zero-point vibrational energy (Hartree): 0.206728
Internal energy at 0 K (Hartree): -388.289443
Internal energy at 298.15 K (Hartree): -388.280205
Enthalpy at 298.15 K (Hartree): -388.279261
Free energy at 298.15 K (Hartree): -388.324297
Heat capacity at 298.15 K (cal/mol K): 35.548
Atomization energy at 0 K (kcal/mol): -2162.9394367941
Atomization energy at 298.15 K (kcal/mol): -2177.5842418361
Atomization enthalpy at 298.15 K (kcal/mol): -2190.625133874
Atomization free energy at 298.15 K (kcal/mol): -2008.8138137591