Molecule SMILES: O=C1C2CC3C2OCC13
Rotational constants A, B, C (GHz): 2.47137, 2.21493, 1.6313
Dipole moment mu (Debye): 3.0759
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 869.6711
Zero-point vibrational energy (Hartree): 0.139138
Internal energy at 0 K (Hartree): -421.832721
Internal energy at 298.15 K (Hartree): -421.826454
Enthalpy at 298.15 K (Hartree): -421.825509
Free energy at 298.15 K (Hartree): -421.863216
Heat capacity at 298.15 K (cal/mol K): 26.007
Atomization energy at 0 K (kcal/mol): -1740.6942782751
Atomization energy at 298.15 K (kcal/mol): -1751.871468583
Atomization enthalpy at 298.15 K (kcal/mol): -1761.353757082
Atomization free energy at 298.15 K (kcal/mol): -1623.6902051531