Molecule SMILES: C(=O)Nc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 5.76457, 1.01153, 0.86126
Dipole moment mu (Debye): 2.9785
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1245.3407
Zero-point vibrational energy (Hartree): 0.10413
Internal energy at 0 K (Hartree): -466.245221
Internal energy at 298.15 K (Hartree): -466.237507
Enthalpy at 298.15 K (Hartree): -466.236563
Free energy at 298.15 K (Hartree): -466.27756
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1392.854116904
Atomization energy at 298.15 K (kcal/mol): -1400.455133421
Atomization enthalpy at 298.15 K (kcal/mol): -1408.159061414
Atomization free energy at 298.15 K (kcal/mol): -1295.779102113