Molecule SMILES: c1cn[nH]c1C(=O)N
Rotational constants A, B, C (GHz): 5.19021, 1.58613, 1.23606
Dipole moment mu (Debye): 2.9748
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 902.4177
Zero-point vibrational energy (Hartree): 0.098614
Internal energy at 0 K (Hartree): -394.833051
Internal energy at 298.15 K (Hartree): -394.826323
Enthalpy at 298.15 K (Hartree): -394.825379
Free energy at 298.15 K (Hartree): -394.864218
Heat capacity at 298.15 K (cal/mol K): 24.917
Atomization energy at 0 K (kcal/mol): -1335.612745924
Atomization energy at 298.15 K (kcal/mol): -1342.94456108
Atomization enthalpy at 298.15 K (kcal/mol): -1350.056120577
Atomization free energy at 298.15 K (kcal/mol): -1247.545622828