Molecule SMILES: C(=O)(C(=N)N)C(=O)N
Rotational constants A, B, C (GHz): 3.53237, 1.74046, 1.18375
Dipole moment mu (Debye): 2.5307
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 938.0175
Zero-point vibrational energy (Hartree): 0.095362
Internal energy at 0 K (Hartree): -431.963077
Internal energy at 298.15 K (Hartree): -431.955071
Enthalpy at 298.15 K (Hartree): -431.954127
Free energy at 298.15 K (Hartree): -431.996125
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1280.529378395
Atomization energy at 298.15 K (kcal/mol): -1287.05860954
Atomization enthalpy at 298.15 K (kcal/mol): -1294.170169037
Atomization free energy at 298.15 K (kcal/mol): -1193.386576056