Molecule SMILES: NC1=C(CO)NC(=N)O1
Rotational constants A, B, C (GHz): 3.30001, 1.20272, 0.90723
Dipole moment mu (Debye): 3.5004
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1227.2418
Zero-point vibrational energy (Hartree): 0.125115
Internal energy at 0 K (Hartree): -471.215864
Internal energy at 298.15 K (Hartree): -471.207112
Enthalpy at 298.15 K (Hartree): -471.206167
Free energy at 298.15 K (Hartree): -471.249183
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -1534.964825116
Atomization energy at 298.15 K (kcal/mol): -1543.692220288
Atomization enthalpy at 298.15 K (kcal/mol): -1552.581512782
Atomization free energy at 298.15 K (kcal/mol): -1425.493997539