Molecule SMILES: CC12OC3C(O)C1C23C
Rotational constants A, B, C (GHz): 2.49542, 1.63048, 1.29305
Dipole moment mu (Debye): 2.5923
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1064.5915
Zero-point vibrational energy (Hartree): 0.158119
Internal energy at 0 K (Hartree): -422.975529
Internal energy at 298.15 K (Hartree): -422.967039
Enthalpy at 298.15 K (Hartree): -422.966095
Free energy at 298.15 K (Hartree): -423.008128
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1829.9649636331
Atomization energy at 298.15 K (kcal/mol): -1841.524306922
Atomization enthalpy at 298.15 K (kcal/mol): -1852.19321494
Atomization free energy at 298.15 K (kcal/mol): -1700.910207675