Molecule SMILES: OC12CC1CCC1OC21
Rotational constants A, B, C (GHz): 2.53329, 1.71093, 1.40022
Dipole moment mu (Debye): 0.5804
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1001.3214
Zero-point vibrational energy (Hartree): 0.160466
Internal energy at 0 K (Hartree): -423.004809
Internal energy at 298.15 K (Hartree): -422.9972
Enthalpy at 298.15 K (Hartree): -422.996256
Free energy at 298.15 K (Hartree): -423.036363
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1848.3384271531
Atomization energy at 298.15 K (kcal/mol): -1860.4506058711
Atomization enthalpy at 298.15 K (kcal/mol): -1871.119513889
Atomization free energy at 298.15 K (kcal/mol): -1718.62792429