Molecule SMILES: c1c[nH]cc1NC(=O)N
Rotational constants A, B, C (GHz): 5.0145, 0.97804, 0.81918
Dipole moment mu (Debye): 2.4349
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1329.3512
Zero-point vibrational energy (Hartree): 0.1267
Internal energy at 0 K (Hartree): -434.140221
Internal energy at 298.15 K (Hartree): -434.131914
Enthalpy at 298.15 K (Hartree): -434.13097
Free energy at 298.15 K (Hartree): -434.173447
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1624.174014592
Atomization energy at 298.15 K (kcal/mol): -1633.181278778
Atomization enthalpy at 298.15 K (kcal/mol): -1642.071198781
Atomization free energy at 298.15 K (kcal/mol): -1514.90085235