Molecule SMILES: c1cc(=O)c(=O)[nH]nc1
Rotational constants A, B, C (GHz): 2.64183, 1.76719, 1.05888
Dipole moment mu (Debye): 4.6958
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1025.7612
Zero-point vibrational energy (Hartree): 0.091133
Internal energy at 0 K (Hartree): -452.764115
Internal energy at 298.15 K (Hartree): -452.756976
Enthalpy at 298.15 K (Hartree): -452.756032
Free energy at 298.15 K (Hartree): -452.79659
Heat capacity at 298.15 K (cal/mol K): 26.132
Atomization energy at 0 K (kcal/mol): -1400.777673047
Atomization energy at 298.15 K (kcal/mol): -1407.852209513
Atomization enthalpy at 298.15 K (kcal/mol): -1414.963141501
Atomization free energy at 298.15 K (kcal/mol): -1311.141777451