Molecule SMILES: c12c([nH]c(=O)[nH]1)nn[nH]2
Rotational constants A, B, C (GHz): 5.47883, 1.3367, 1.07454
Dipole moment mu (Debye): 3.482
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 989.642
Zero-point vibrational energy (Hartree): 0.080758
Internal energy at 0 K (Hartree): -465.006119
Internal energy at 298.15 K (Hartree): -464.999315
Enthalpy at 298.15 K (Hartree): -464.99837
Free energy at 298.15 K (Hartree): -465.037404
Heat capacity at 298.15 K (cal/mol K): 25.354
Atomization energy at 0 K (kcal/mol): -1243.1580799
Atomization energy at 298.15 K (kcal/mol): -1249.553024119
Atomization enthalpy at 298.15 K (kcal/mol): -1256.070332593
Atomization free energy at 298.15 K (kcal/mol): -1158.792632395