Molecule SMILES: C(C=O)NC(=N)NC=O
Rotational constants A, B, C (GHz): 3.79845, 0.85643, 0.73238
Dipole moment mu (Debye): 4.9378
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1468.1034
Zero-point vibrational energy (Hartree): 0.123099
Internal energy at 0 K (Hartree): -471.244123
Internal energy at 298.15 K (Hartree): -471.234709
Enthalpy at 298.15 K (Hartree): -471.233765
Free energy at 298.15 K (Hartree): -471.279768
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1552.697601947
Atomization energy at 298.15 K (kcal/mol): -1561.009586161
Atomization enthalpy at 298.15 K (kcal/mol): -1569.899506164
Atomization free energy at 298.15 K (kcal/mol): -1444.686360304