Molecule SMILES: CC12OCC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.3834, 2.0213, 1.5112
Dipole moment mu (Debye): 2.8046
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 928.4883
Zero-point vibrational energy (Hartree): 0.136211
Internal energy at 0 K (Hartree): -458.994553
Internal energy at 298.15 K (Hartree): -458.987031
Enthalpy at 298.15 K (Hartree): -458.986087
Free energy at 298.15 K (Hartree): -459.02635
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1705.5694620001
Atomization energy at 298.15 K (kcal/mol): -1715.958501004
Atomization enthalpy at 298.15 K (kcal/mol): -1725.441417012
Atomization free energy at 298.15 K (kcal/mol): -1589.1263819241