Molecule SMILES: c1(c(non1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.84451, 1.57395, 1.01456
Dipole moment mu (Debye): 2.4323
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1059.9817
Zero-point vibrational energy (Hartree): 0.089981
Internal energy at 0 K (Hartree): -486.064466
Internal energy at 298.15 K (Hartree): -486.056547
Enthalpy at 298.15 K (Hartree): -486.055603
Free energy at 298.15 K (Hartree): -486.096987
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1291.699666104
Atomization energy at 298.15 K (kcal/mol): -1298.283490532
Atomization enthalpy at 298.15 K (kcal/mol): -1305.3944225201
Atomization free energy at 298.15 K (kcal/mol): -1201.476422084