Molecule SMILES: CCC1CC2(O)CC2O1
Rotational constants A, B, C (GHz): 3.88566, 1.01541, 0.91893
Dipole moment mu (Debye): 1.9666
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1355.1477
Zero-point vibrational energy (Hartree): 0.181691
Internal energy at 0 K (Hartree): -424.216054
Internal energy at 298.15 K (Hartree): -424.206969
Enthalpy at 298.15 K (Hartree): -424.206025
Free energy at 298.15 K (Hartree): -424.249899
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -1980.5539459441
Atomization energy at 298.15 K (kcal/mol): -1993.5170268661
Atomization enthalpy at 298.15 K (kcal/mol): -2005.3719268941
Atomization free energy at 298.15 K (kcal/mol): -1838.9101044281