Molecule SMILES: Cc1c(oc(=O)o1)C=O
Rotational constants A, B, C (GHz): 2.43508, 1.4995, 0.93342
Dipole moment mu (Debye): 5.5821
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1152.2785
Zero-point vibrational energy (Hartree): 0.087717
Internal energy at 0 K (Hartree): -493.767191
Internal energy at 298.15 K (Hartree): -493.759318
Enthalpy at 298.15 K (Hartree): -493.758374
Free energy at 298.15 K (Hartree): -493.800048
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1426.9071478071
Atomization energy at 298.15 K (kcal/mol): -1433.5210926671
Atomization enthalpy at 298.15 K (kcal/mol): -1440.6320246551
Atomization free energy at 298.15 K (kcal/mol): -1337.615127143