Molecule SMILES: Cc1cc(=O)[nH]c(=O)o1
Rotational constants A, B, C (GHz): 2.08714, 1.8429, 0.98468
Dipole moment mu (Debye): 3.2629
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1116.4805
Zero-point vibrational energy (Hartree): 0.101605
Internal energy at 0 K (Hartree): -473.927642
Internal energy at 298.15 K (Hartree): -473.919972
Enthalpy at 298.15 K (Hartree): -473.919028
Free energy at 298.15 K (Hartree): -473.9601
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1515.3206558711
Atomization energy at 298.15 K (kcal/mol): -1522.950537802
Atomization enthalpy at 298.15 K (kcal/mol): -1530.6544657951
Atomization free energy at 298.15 K (kcal/mol): -1419.0406949831