Molecule SMILES: c1c(non1)NC(=O)N
Rotational constants A, B, C (GHz): 5.23405, 1.00601, 0.84459
Dipole moment mu (Debye): 5.4872
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1241.9231
Zero-point vibrational energy (Hartree): 0.090239
Internal energy at 0 K (Hartree): -486.062359
Internal energy at 298.15 K (Hartree): -486.054642
Enthalpy at 298.15 K (Hartree): -486.053698
Free energy at 298.15 K (Hartree): -486.095337
Heat capacity at 298.15 K (cal/mol K): 27.951
Atomization energy at 0 K (kcal/mol): -1290.377504641
Atomization energy at 298.15 K (kcal/mol): -1297.088085887
Atomization enthalpy at 298.15 K (kcal/mol): -1304.199017875
Atomization free energy at 298.15 K (kcal/mol): -1200.441032234