Molecule SMILES: C(=N)NC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 2.67343, 1.19692, 0.82979
Dipole moment mu (Debye): 6.5359
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1294.7313
Zero-point vibrational energy (Hartree): 0.113647
Internal energy at 0 K (Hartree): -487.346367
Internal energy at 298.15 K (Hartree): -487.337394
Enthalpy at 298.15 K (Hartree): -487.33645
Free energy at 298.15 K (Hartree): -487.381016
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1468.252460799
Atomization energy at 298.15 K (kcal/mol): -1475.951996229
Atomization enthalpy at 298.15 K (kcal/mol): -1484.248920227
Atomization free energy at 298.15 K (kcal/mol): -1365.993594159