Molecule SMILES: c1c(ncnn1)C(=O)N
Rotational constants A, B, C (GHz): 4.08755, 1.28762, 0.97917
Dipole moment mu (Debye): 3.9298
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0963
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1094.5792
Zero-point vibrational energy (Hartree): 0.091218
Internal energy at 0 K (Hartree): -448.968078
Internal energy at 298.15 K (Hartree): -448.96078
Enthalpy at 298.15 K (Hartree): -448.959836
Free energy at 298.15 K (Hartree): -449.000238
Heat capacity at 298.15 K (cal/mol K): 26.646
Atomization energy at 0 K (kcal/mol): -1367.891181375
Atomization energy at 298.15 K (kcal/mol): -1374.865316401
Atomization enthalpy at 298.15 K (kcal/mol): -1381.976248389
Atomization free energy at 298.15 K (kcal/mol): -1277.6974302781