Molecule SMILES: c1c[nH]nc1C(=O)N
Rotational constants A, B, C (GHz): 5.16763, 1.62683, 1.23731
Dipole moment mu (Debye): 4.3567
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 896.9774
Zero-point vibrational energy (Hartree): 0.098118
Internal energy at 0 K (Hartree): -394.840773
Internal energy at 298.15 K (Hartree): -394.833701
Enthalpy at 298.15 K (Hartree): -394.832756
Free energy at 298.15 K (Hartree): -394.872438
Heat capacity at 298.15 K (cal/mol K): 25.554
Atomization energy at 0 K (kcal/mol): -1340.458370422
Atomization energy at 298.15 K (kcal/mol): -1347.574322482
Atomization enthalpy at 298.15 K (kcal/mol): -1354.68525447
Atomization free energy at 298.15 K (kcal/mol): -1252.703746808