Molecule SMILES: Cc1nc(no1)C(=O)N
Rotational constants A, B, C (GHz): 4.53451, 1.08452, 0.87999
Dipole moment mu (Debye): 3.0294
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1245.7211
Zero-point vibrational energy (Hartree): 0.100571
Internal energy at 0 K (Hartree): -470.047832
Internal energy at 298.15 K (Hartree): -470.03927
Enthalpy at 298.15 K (Hartree): -470.038326
Free energy at 298.15 K (Hartree): -470.082145
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1429.8658527421
Atomization energy at 298.15 K (kcal/mol): -1436.935369136
Atomization enthalpy at 298.15 K (kcal/mol): -1444.639297129
Atomization free energy at 298.15 K (kcal/mol): -1334.3897308831