Molecule SMILES: CC1OCC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.32973, 1.47008, 1.20585
Dipole moment mu (Debye): 3.6974
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1116.0217
Zero-point vibrational energy (Hartree): 0.159464
Internal energy at 0 K (Hartree): -423.031536
Internal energy at 298.15 K (Hartree): -423.02324
Enthalpy at 298.15 K (Hartree): -423.022296
Free energy at 298.15 K (Hartree): -423.064498
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1865.1098601961
Atomization energy at 298.15 K (kcal/mol): -1876.790940231
Atomization enthalpy at 298.15 K (kcal/mol): -1887.459848249
Atomization free energy at 298.15 K (kcal/mol): -1736.282890005