Molecule SMILES: c1[nH]nc(n1)NC(=O)N
Rotational constants A, B, C (GHz): 5.20297, 1.01325, 0.85487
Dipole moment mu (Debye): 2.8889
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1257.7277
Zero-point vibrational energy (Hartree): 0.103993
Internal energy at 0 K (Hartree): -466.246039
Internal energy at 298.15 K (Hartree): -466.238174
Enthalpy at 298.15 K (Hartree): -466.23723
Free energy at 298.15 K (Hartree): -466.279508
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1393.367419266
Atomization energy at 298.15 K (kcal/mol): -1400.873681924
Atomization enthalpy at 298.15 K (kcal/mol): -1408.577609917
Atomization free energy at 298.15 K (kcal/mol): -1297.001489645