Molecule SMILES: OC1C2C3CC1OCC23
Rotational constants A, B, C (GHz): 2.73813, 1.7889, 1.58323
Dipole moment mu (Debye): 0.2819
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 931.4883
Zero-point vibrational energy (Hartree): 0.162608
Internal energy at 0 K (Hartree): -423.027406
Internal energy at 298.15 K (Hartree): -423.020368
Enthalpy at 298.15 K (Hartree): -423.019424
Free energy at 298.15 K (Hartree): -423.058506
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1862.5182480261
Atomization energy at 298.15 K (kcal/mol): -1874.9887343831
Atomization enthalpy at 298.15 K (kcal/mol): -1885.657642401
Atomization free energy at 298.15 K (kcal/mol): -1732.5228560771