Molecule SMILES: CC12C3CC1C(O)C2O3
Rotational constants A, B, C (GHz): 2.32624, 1.7595, 1.53555
Dipole moment mu (Debye): 0.7131
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 985.5365
Zero-point vibrational energy (Hartree): 0.159394
Internal energy at 0 K (Hartree): -422.977027
Internal energy at 298.15 K (Hartree): -422.969237
Enthalpy at 298.15 K (Hartree): -422.968292
Free energy at 298.15 K (Hartree): -423.008808
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1830.9049721151
Atomization energy at 298.15 K (kcal/mol): -1842.9035717041
Atomization enthalpy at 298.15 K (kcal/mol): -1853.5718522131
Atomization free energy at 298.15 K (kcal/mol): -1701.3369137951