Molecule SMILES: c1cc(=O)[nH]nc1C=O
Rotational constants A, B, C (GHz): 5.171, 1.05498, 0.87621
Dipole moment mu (Debye): 2.4966
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1201.7848
Zero-point vibrational energy (Hartree): 0.090566
Internal energy at 0 K (Hartree): -452.789357
Internal energy at 298.15 K (Hartree): -452.782205
Enthalpy at 298.15 K (Hartree): -452.78126
Free energy at 298.15 K (Hartree): -452.821373
Heat capacity at 298.15 K (cal/mol K): 26.202
Atomization energy at 0 K (kcal/mol): -1416.617255225
Atomization energy at 298.15 K (kcal/mol): -1423.683634074
Atomization enthalpy at 298.15 K (kcal/mol): -1430.793938553
Atomization free energy at 298.15 K (kcal/mol): -1326.6933329981