Molecule SMILES: C(C=O)NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 4.04543, 0.82852, 0.72631
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1487.0512
Zero-point vibrational energy (Hartree): 0.123088
Internal energy at 0 K (Hartree): -471.252271
Internal energy at 298.15 K (Hartree): -471.242662
Enthalpy at 298.15 K (Hartree): -471.241718
Free energy at 298.15 K (Hartree): -471.288203
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1557.810545279
Atomization energy at 298.15 K (kcal/mol): -1566.000165238
Atomization enthalpy at 298.15 K (kcal/mol): -1574.890085241
Atomization free energy at 298.15 K (kcal/mol): -1449.979398719