Molecule SMILES: CC(=O)NC(=N)NC=O
Rotational constants A, B, C (GHz): 2.54694, 1.20305, 0.82127
Dipole moment mu (Debye): 4.8061
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1327.1668
Zero-point vibrational energy (Hartree): 0.123294
Internal energy at 0 K (Hartree): -471.269752
Internal energy at 298.15 K (Hartree): -471.260257
Enthalpy at 298.15 K (Hartree): -471.259313
Free energy at 298.15 K (Hartree): -471.305506
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1568.780030108
Atomization energy at 298.15 K (kcal/mol): -1577.041186093
Atomization enthalpy at 298.15 K (kcal/mol): -1585.931106096
Atomization free energy at 298.15 K (kcal/mol): -1460.837186946