Molecule SMILES: CC12C(O)C1C(=O)C2O
Rotational constants A, B, C (GHz): 2.07451, 1.5214, 1.48941
Dipole moment mu (Debye): 4.0804
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1033.1102
Zero-point vibrational energy (Hartree): 0.134327
Internal energy at 0 K (Hartree): -458.948773
Internal energy at 298.15 K (Hartree): -458.940104
Enthalpy at 298.15 K (Hartree): -458.93916
Free energy at 298.15 K (Hartree): -458.981698
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1676.8420999801
Atomization energy at 298.15 K (kcal/mol): -1686.5113861611
Atomization enthalpy at 298.15 K (kcal/mol): -1695.9943021691
Atomization free energy at 298.15 K (kcal/mol): -1561.106850056