Molecule SMILES: c1nnnn1C(=O)N
Rotational constants A, B, C (GHz): 5.39734, 1.75935, 1.32685
Dipole moment mu (Debye): 3.8447
Isotropic polarizability alpha (Bohr^3): 52.63
HOMO energy (Hartree): -0.298
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 818.0904
Zero-point vibrational energy (Hartree): 0.073674
Internal energy at 0 K (Hartree): -426.91621
Internal energy at 298.15 K (Hartree): -426.90969
Enthalpy at 298.15 K (Hartree): -426.908746
Free energy at 298.15 K (Hartree): -426.947254
Heat capacity at 298.15 K (cal/mol K): 23.02
Atomization energy at 0 K (kcal/mol): -1090.587424167
Atomization energy at 298.15 K (kcal/mol): -1096.271400689
Atomization enthalpy at 298.15 K (kcal/mol): -1102.196968176
Atomization free energy at 298.15 K (kcal/mol): -1015.197865398