Molecule SMILES: c1c(cn[nH]c1=O)N
Rotational constants A, B, C (GHz): 3.99467, 1.8973, 1.28729
Dipole moment mu (Debye): 4.9204
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 867.8974
Zero-point vibrational energy (Hartree): 0.098371
Internal energy at 0 K (Hartree): -394.824816
Internal energy at 298.15 K (Hartree): -394.818241
Enthalpy at 298.15 K (Hartree): -394.817297
Free energy at 298.15 K (Hartree): -394.855319
Heat capacity at 298.15 K (cal/mol K): 25.436
Atomization energy at 0 K (kcal/mol): -1330.445209309
Atomization energy at 298.15 K (kcal/mol): -1337.873033342
Atomization enthalpy at 298.15 K (kcal/mol): -1344.984592839
Atomization free energy at 298.15 K (kcal/mol): -1241.961420237