Molecule SMILES: OC12CCC1CC1OC21
Rotational constants A, B, C (GHz): 2.3947, 1.81152, 1.59953
Dipole moment mu (Debye): 0.8651
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 953.5636
Zero-point vibrational energy (Hartree): 0.160217
Internal energy at 0 K (Hartree): -423.007957
Internal energy at 298.15 K (Hartree): -423.00043
Enthalpy at 298.15 K (Hartree): -422.999486
Free energy at 298.15 K (Hartree): -423.039456
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1850.313825485
Atomization energy at 298.15 K (kcal/mol): -1862.4774599411
Atomization enthalpy at 298.15 K (kcal/mol): -1873.146367959
Atomization free energy at 298.15 K (kcal/mol): -1720.5688096271