Molecule SMILES: C1C2CCC3OC2OC13
Rotational constants A, B, C (GHz): 2.72792, 2.1297, 1.9099
Dipole moment mu (Debye): 2.1207
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 841.3244
Zero-point vibrational energy (Hartree): 0.164899
Internal energy at 0 K (Hartree): -423.039306
Internal energy at 298.15 K (Hartree): -423.033514
Enthalpy at 298.15 K (Hartree): -423.03257
Free energy at 298.15 K (Hartree): -423.069056
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1869.9856051261
Atomization energy at 298.15 K (kcal/mol): -1883.2379676971
Atomization enthalpy at 298.15 K (kcal/mol): -1893.9068757151
Atomization free energy at 298.15 K (kcal/mol): -1739.143076027