Molecule SMILES: c1cnc([nH]1)C(=O)N
Rotational constants A, B, C (GHz): 5.13657, 1.68446, 1.26848
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 881.1885
Zero-point vibrational energy (Hartree): 0.098439
Internal energy at 0 K (Hartree): -394.864247
Internal energy at 298.15 K (Hartree): -394.857368
Enthalpy at 298.15 K (Hartree): -394.856424
Free energy at 298.15 K (Hartree): -394.895459
Heat capacity at 298.15 K (cal/mol K): 25.224
Atomization energy at 0 K (kcal/mol): -1355.188516688
Atomization energy at 298.15 K (kcal/mol): -1362.425577985
Atomization enthalpy at 298.15 K (kcal/mol): -1369.537137482
Atomization free energy at 298.15 K (kcal/mol): -1267.149631497