Molecule SMILES: C(=N)NC(=O)NC=O
Rotational constants A, B, C (GHz): 6.86293, 1.07405, 0.94138
Dipole moment mu (Debye): 7.5775
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1145.8925
Zero-point vibrational energy (Hartree): 0.094952
Internal energy at 0 K (Hartree): -431.962017
Internal energy at 298.15 K (Hartree): -431.953702
Enthalpy at 298.15 K (Hartree): -431.952758
Free energy at 298.15 K (Hartree): -431.99594
Heat capacity at 298.15 K (cal/mol K): 27.706
Atomization energy at 0 K (kcal/mol): -1279.864218855
Atomization energy at 298.15 K (kcal/mol): -1286.199549719
Atomization enthalpy at 298.15 K (kcal/mol): -1293.311109216
Atomization free energy at 298.15 K (kcal/mol): -1193.270486891