Molecule SMILES: CC1CCOC(=O)CC1
Rotational constants A, B, C (GHz): 2.89552, 1.19797, 0.94216
Dipole moment mu (Debye): 4.5163
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1293.9128
Zero-point vibrational energy (Hartree): 0.183921
Internal energy at 0 K (Hartree): -424.279887
Internal energy at 298.15 K (Hartree): -424.271197
Enthalpy at 298.15 K (Hartree): -424.270252
Free energy at 298.15 K (Hartree): -424.313184
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -2020.609727941
Atomization energy at 298.15 K (kcal/mol): -2033.820674918
Atomization enthalpy at 298.15 K (kcal/mol): -2045.6749474371
Atomization free energy at 298.15 K (kcal/mol): -1878.622011493