Molecule SMILES: O=CC12COC3C(O1)C23
Rotational constants A, B, C (GHz): 3.34167, 1.58237, 1.36285
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 932.5362
Zero-point vibrational energy (Hartree): 0.111946
Internal energy at 0 K (Hartree): -457.709856
Internal energy at 298.15 K (Hartree): -457.702823
Enthalpy at 298.15 K (Hartree): -457.701879
Free energy at 298.15 K (Hartree): -457.74198
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1527.2621521411
Atomization energy at 298.15 K (kcal/mol): -1536.1809375581
Atomization enthalpy at 298.15 K (kcal/mol): -1544.4778615561
Atomization free energy at 298.15 K (kcal/mol): -1424.3952292801