Molecule SMILES: c1[nH]c2c(n1)[nH]c(=O)[nH]2
Rotational constants A, B, C (GHz): 5.30022, 1.34721, 1.07704
Dipole moment mu (Debye): 4.6759
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1006.5323
Zero-point vibrational energy (Hartree): 0.093297
Internal energy at 0 K (Hartree): -448.988
Internal energy at 298.15 K (Hartree): -448.981309
Enthalpy at 298.15 K (Hartree): -448.980365
Free energy at 298.15 K (Hartree): -449.018945
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1380.392415673
Atomization energy at 298.15 K (kcal/mol): -1387.747448662
Atomization enthalpy at 298.15 K (kcal/mol): -1394.85838065
Atomization free energy at 298.15 K (kcal/mol): -1289.436241141