Molecule SMILES: OC1CC2CC1C1OC21
Rotational constants A, B, C (GHz): 2.84243, 1.73352, 1.51509
Dipole moment mu (Debye): 2.925
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 941.4397
Zero-point vibrational energy (Hartree): 0.162259
Internal energy at 0 K (Hartree): -423.016161
Internal energy at 298.15 K (Hartree): -423.009264
Enthalpy at 298.15 K (Hartree): -423.00832
Free energy at 298.15 K (Hartree): -423.047084
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1855.4619093211
Atomization energy at 298.15 K (kcal/mol): -1868.0208744471
Atomization enthalpy at 298.15 K (kcal/mol): -1878.689782465
Atomization free energy at 298.15 K (kcal/mol): -1725.355448279