Molecule SMILES: c1(c(onn1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.82744, 1.58428, 1.01535
Dipole moment mu (Debye): 1.6226
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1057.4437
Zero-point vibrational energy (Hartree): 0.088033
Internal energy at 0 K (Hartree): -486.09557
Internal energy at 298.15 K (Hartree): -486.08667
Enthalpy at 298.15 K (Hartree): -486.085726
Free energy at 298.15 K (Hartree): -486.129452
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1311.21770604
Atomization energy at 298.15 K (kcal/mol): -1317.1859441391
Atomization enthalpy at 298.15 K (kcal/mol): -1324.2968761271
Atomization free energy at 298.15 K (kcal/mol): -1221.848501769