Molecule SMILES: CC12OC1C(O)C2O
Rotational constants A, B, C (GHz): 3.33617, 2.01827, 1.55631
Dipole moment mu (Debye): 2.3122
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 845.6243
Zero-point vibrational energy (Hartree): 0.129195
Internal energy at 0 K (Hartree): -420.837124
Internal energy at 298.15 K (Hartree): -420.829447
Enthalpy at 298.15 K (Hartree): -420.828503
Free energy at 298.15 K (Hartree): -420.868708
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1510.6293985871
Atomization energy at 298.15 K (kcal/mol): -1520.0319934431
Atomization enthalpy at 298.15 K (kcal/mol): -1528.922540955
Atomization free energy at 298.15 K (kcal/mol): -1403.179777499