Molecule SMILES: c1cc([nH]c1)NC(=O)N
Rotational constants A, B, C (GHz): 5.024, 1.02315, 0.85072
Dipole moment mu (Debye): 3.4212
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1291.3808
Zero-point vibrational energy (Hartree): 0.126789
Internal energy at 0 K (Hartree): -434.145885
Internal energy at 298.15 K (Hartree): -434.137715
Enthalpy at 298.15 K (Hartree): -434.136771
Free energy at 298.15 K (Hartree): -434.178891
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1627.728225568
Atomization energy at 298.15 K (kcal/mol): -1636.821458487
Atomization enthalpy at 298.15 K (kcal/mol): -1645.71137849
Atomization free energy at 298.15 K (kcal/mol): -1518.317011346