Molecule SMILES: Cc1c(nc[nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 2.76076, 1.66013, 1.04333
Dipole moment mu (Debye): 7.387
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1056.6647
Zero-point vibrational energy (Hartree): 0.10172
Internal energy at 0 K (Hartree): -469.969846
Internal energy at 298.15 K (Hartree): -469.962084
Enthalpy at 298.15 K (Hartree): -469.96114
Free energy at 298.15 K (Hartree): -470.002931
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1380.928935868
Atomization energy at 298.15 K (kcal/mol): -1388.500459462
Atomization enthalpy at 298.15 K (kcal/mol): -1396.2043874551
Atomization free energy at 298.15 K (kcal/mol): -1284.682232957