Molecule SMILES: OC1CC(=O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.55254, 1.48231, 1.07657
Dipole moment mu (Debye): 2.7368
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.139
Electronic spatial extent r2 (Bohr^2): 1078.3413
Zero-point vibrational energy (Hartree): 0.111119
Internal energy at 0 K (Hartree): -494.919918
Internal energy at 298.15 K (Hartree): -494.91149
Enthalpy at 298.15 K (Hartree): -494.910545
Free energy at 298.15 K (Hartree): -494.953216
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1522.4020949361
Atomization energy at 298.15 K (kcal/mol): -1530.4448777891
Atomization enthalpy at 298.15 K (kcal/mol): -1538.7411742781
Atomization free energy at 298.15 K (kcal/mol): -1420.015843969