Molecule SMILES: C1C(CC(=O)C1=O)O
Rotational constants A, B, C (GHz): 3.59806, 1.68831, 1.19107
Dipole moment mu (Debye): 4.318
Isotropic polarizability alpha (Bohr^3): 58.45
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 937.1261
Zero-point vibrational energy (Hartree): 0.105986
Internal energy at 0 K (Hartree): -419.708318
Internal energy at 298.15 K (Hartree): -419.700947
Enthalpy at 298.15 K (Hartree): -419.700003
Free energy at 298.15 K (Hartree): -419.740209
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1430.1450942471
Atomization energy at 298.15 K (kcal/mol): -1437.962601369
Atomization enthalpy at 298.15 K (kcal/mol): -1445.667156871
Atomization free energy at 298.15 K (kcal/mol): -1336.259080194