Molecule SMILES: c1cn(cn1)C(=O)N
Rotational constants A, B, C (GHz): 5.21758, 1.68781, 1.28522
Dipole moment mu (Debye): 3.0418
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 870.2733
Zero-point vibrational energy (Hartree): 0.098142
Internal energy at 0 K (Hartree): -394.851246
Internal energy at 298.15 K (Hartree): -394.844563
Enthalpy at 298.15 K (Hartree): -394.843618
Free energy at 298.15 K (Hartree): -394.882385
Heat capacity at 298.15 K (cal/mol K): 24.752
Atomization energy at 0 K (kcal/mol): -1347.030272179
Atomization energy at 298.15 K (kcal/mol): -1354.39032524
Atomization enthalpy at 298.15 K (kcal/mol): -1361.501257228
Atomization free energy at 298.15 K (kcal/mol): -1258.945578831