Molecule SMILES: c1c(nc[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 5.16926, 1.62643, 1.23717
Dipole moment mu (Debye): 4.2402
Isotropic polarizability alpha (Bohr^3): 61.13
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 896.2905
Zero-point vibrational energy (Hartree): 0.098289
Internal energy at 0 K (Hartree): -394.860525
Internal energy at 298.15 K (Hartree): -394.853547
Enthalpy at 298.15 K (Hartree): -394.852603
Free energy at 298.15 K (Hartree): -394.891941
Heat capacity at 298.15 K (cal/mol K): 25.442
Atomization energy at 0 K (kcal/mol): -1352.85292819
Atomization energy at 298.15 K (kcal/mol): -1360.027866096
Atomization enthalpy at 298.15 K (kcal/mol): -1367.139425593
Atomization free energy at 298.15 K (kcal/mol): -1264.942054835