Molecule SMILES: O=CC1CCC2OCC12
Rotational constants A, B, C (GHz): 3.11416, 1.26756, 1.03765
Dipole moment mu (Debye): 1.6498
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1166.1361
Zero-point vibrational energy (Hartree): 0.16048
Internal energy at 0 K (Hartree): -423.030316
Internal energy at 298.15 K (Hartree): -423.022409
Enthalpy at 298.15 K (Hartree): -423.021465
Free energy at 298.15 K (Hartree): -423.063428
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1864.3442992161
Atomization energy at 298.15 K (kcal/mol): -1876.2694802521
Atomization enthalpy at 298.15 K (kcal/mol): -1886.93838827
Atomization free energy at 298.15 K (kcal/mol): -1735.611455375