Molecule SMILES: O=C1OCC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.17487, 1.69309, 1.35978
Dipole moment mu (Debye): 4.4449
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 952.6463
Zero-point vibrational energy (Hartree): 0.138404
Internal energy at 0 K (Hartree): -421.790643
Internal energy at 298.15 K (Hartree): -421.784137
Enthalpy at 298.15 K (Hartree): -421.783193
Free energy at 298.15 K (Hartree): -421.821407
Heat capacity at 298.15 K (cal/mol K): 26.697
Atomization energy at 0 K (kcal/mol): -1714.289954573
Atomization energy at 298.15 K (kcal/mol): -1725.31717023
Atomization enthalpy at 298.15 K (kcal/mol): -1734.800086238
Atomization free energy at 298.15 K (kcal/mol): -1597.4546813721