Molecule SMILES: C(C(=O)N)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.58844, 0.94056, 0.78513
Dipole moment mu (Debye): 5.0093
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1392.9388
Zero-point vibrational energy (Hartree): 0.124716
Internal energy at 0 K (Hartree): -471.277098
Internal energy at 298.15 K (Hartree): -471.267945
Enthalpy at 298.15 K (Hartree): -471.267001
Free energy at 298.15 K (Hartree): -471.311933
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1573.389711222
Atomization energy at 298.15 K (kcal/mol): -1581.865475285
Atomization enthalpy at 298.15 K (kcal/mol): -1590.755395288
Atomization free energy at 298.15 K (kcal/mol): -1464.8701872891