Molecule SMILES: c1c(onn1)NC(=O)N
Rotational constants A, B, C (GHz): 5.34041, 1.00549, 0.85927
Dipole moment mu (Debye): 7.1588
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1236.7007
Zero-point vibrational energy (Hartree): 0.089259
Internal energy at 0 K (Hartree): -486.07279
Internal energy at 298.15 K (Hartree): -486.064802
Enthalpy at 298.15 K (Hartree): -486.063858
Free energy at 298.15 K (Hartree): -486.106388
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1296.92305102
Atomization energy at 298.15 K (kcal/mol): -1303.463577327
Atomization enthalpy at 298.15 K (kcal/mol): -1310.574509315
Atomization free energy at 298.15 K (kcal/mol): -1207.375634193