Molecule SMILES: c1c(cn[nH]1)NC(=O)N
Rotational constants A, B, C (GHz): 5.14247, 0.97721, 0.82211
Dipole moment mu (Debye): 5.7094
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1304.6962
Zero-point vibrational energy (Hartree): 0.115403
Internal energy at 0 K (Hartree): -450.179138
Internal energy at 298.15 K (Hartree): -450.171015
Enthalpy at 298.15 K (Hartree): -450.170071
Free energy at 298.15 K (Hartree): -450.212519
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1499.990611001
Atomization energy at 298.15 K (kcal/mol): -1508.2241565901
Atomization enthalpy at 298.15 K (kcal/mol): -1516.521080588
Atomization free energy at 298.15 K (kcal/mol): -1397.192086621