Molecule SMILES: CN(C=O)C(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.26943, 1.0955, 0.89865
Dipole moment mu (Debye): 5.2665
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1260.8048
Zero-point vibrational energy (Hartree): 0.123544
Internal energy at 0 K (Hartree): -471.257328
Internal energy at 298.15 K (Hartree): -471.247686
Enthalpy at 298.15 K (Hartree): -471.246742
Free energy at 298.15 K (Hartree): -471.29248
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1560.983858292
Atomization energy at 298.15 K (kcal/mol): -1569.152770454
Atomization enthalpy at 298.15 K (kcal/mol): -1578.042690457
Atomization free energy at 298.15 K (kcal/mol): -1452.663254712