Molecule SMILES: C1C(O1)(CC=O)CC=O
Rotational constants A, B, C (GHz): 2.67519, 0.98942, 0.80064
Dipole moment mu (Debye): 2.6387
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1396.8964
Zero-point vibrational energy (Hartree): 0.131639
Internal energy at 0 K (Hartree): -458.952987
Internal energy at 298.15 K (Hartree): -458.943382
Enthalpy at 298.15 K (Hartree): -458.942438
Free energy at 298.15 K (Hartree): -458.989541
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1679.4864229061
Atomization energy at 298.15 K (kcal/mol): -1688.5683606631
Atomization enthalpy at 298.15 K (kcal/mol): -1698.051276671
Atomization free energy at 298.15 K (kcal/mol): -1566.028403143