Molecule SMILES: C1C(=O)C(=O)C(=O)CO1
Rotational constants A, B, C (GHz): 2.29184, 1.80639, 1.0721
Dipole moment mu (Debye): 4.1496
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.1311
HOMO-LUMO gap (Hartree): 0.122
Electronic spatial extent r2 (Bohr^2): 1032.5198
Zero-point vibrational energy (Hartree): 0.087404
Internal energy at 0 K (Hartree): -493.713172
Internal energy at 298.15 K (Hartree): -493.705314
Enthalpy at 298.15 K (Hartree): -493.70437
Free energy at 298.15 K (Hartree): -493.746772
Heat capacity at 298.15 K (cal/mol K): 27.731
Atomization energy at 0 K (kcal/mol): -1393.0097391361
Atomization energy at 298.15 K (kcal/mol): -1399.633096631
Atomization enthalpy at 298.15 K (kcal/mol): -1406.744028619
Atomization free energy at 298.15 K (kcal/mol): -1304.1839576591