Molecule SMILES: c1c(n[nH]n1)NC(=O)N
Rotational constants A, B, C (GHz): 5.24219, 1.00571, 0.84469
Dipole moment mu (Debye): 3.9077
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1259.0878
Zero-point vibrational energy (Hartree): 0.104044
Internal energy at 0 K (Hartree): -466.229093
Internal energy at 298.15 K (Hartree): -466.221236
Enthalpy at 298.15 K (Hartree): -466.220292
Free energy at 298.15 K (Hartree): -466.262084
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1382.733651752
Atomization energy at 298.15 K (kcal/mol): -1390.244934482
Atomization enthalpy at 298.15 K (kcal/mol): -1397.948862475
Atomization free energy at 298.15 K (kcal/mol): -1286.067772829