Molecule SMILES: CC12C3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.99593, 2.3538, 1.74533
Dipole moment mu (Debye): 0.9207
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 798.4995
Zero-point vibrational energy (Hartree): 0.130032
Internal energy at 0 K (Hartree): -383.664646
Internal energy at 298.15 K (Hartree): -383.657634
Enthalpy at 298.15 K (Hartree): -383.65669
Free energy at 298.15 K (Hartree): -383.695511
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1539.0737540481
Atomization energy at 298.15 K (kcal/mol): -1548.894269898
Atomization enthalpy at 298.15 K (kcal/mol): -1557.7848174101
Atomization free energy at 298.15 K (kcal/mol): -1431.428977661