Molecule SMILES: C(C(=O)C(=N)N)C(=O)N
Rotational constants A, B, C (GHz): 3.39461, 0.96651, 0.78341
Dipole moment mu (Debye): 5.1222
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1394.0211
Zero-point vibrational energy (Hartree): 0.12353
Internal energy at 0 K (Hartree): -471.265222
Internal energy at 298.15 K (Hartree): -471.255736
Enthalpy at 298.15 K (Hartree): -471.254791
Free energy at 298.15 K (Hartree): -471.300731
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1565.937414338
Atomization energy at 298.15 K (kcal/mol): -1574.204217904
Atomization enthalpy at 298.15 K (kcal/mol): -1583.093510398
Atomization free energy at 298.15 K (kcal/mol): -1457.840831471