Molecule SMILES: Cc1c[nH]c(=O)[nH]c1=O
Rotational constants A, B, C (GHz): 3.20844, 1.4001, 0.9806
Dipole moment mu (Debye): 4.027
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1132.0629
Zero-point vibrational energy (Hartree): 0.114793
Internal energy at 0 K (Hartree): -454.057874
Internal energy at 298.15 K (Hartree): -454.050014
Enthalpy at 298.15 K (Hartree): -454.04907
Free energy at 298.15 K (Hartree): -454.090379
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1584.7714694641
Atomization energy at 298.15 K (kcal/mol): -1593.170677429
Atomization enthalpy at 298.15 K (kcal/mol): -1601.467601427
Atomization free energy at 298.15 K (kcal/mol): -1481.783437366