Molecule SMILES: c1conc(c1=O)N
Rotational constants A, B, C (GHz): 3.49395, 2.37972, 1.41607
Dipole moment mu (Debye): 0.8246
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 789.3527
Zero-point vibrational energy (Hartree): 0.084809
Internal energy at 0 K (Hartree): -414.66239
Internal energy at 298.15 K (Hartree): -414.655798
Enthalpy at 298.15 K (Hartree): -414.654854
Free energy at 298.15 K (Hartree): -414.692986
Heat capacity at 298.15 K (cal/mol K): 24.838
Atomization energy at 0 K (kcal/mol): -1240.79237097
Atomization energy at 298.15 K (kcal/mol): -1247.320974606
Atomization enthalpy at 298.15 K (kcal/mol): -1253.839538098
Atomization free energy at 298.15 K (kcal/mol): -1159.104504368