Molecule SMILES: NC1C(O)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.43004, 1.67409, 1.1332
Dipole moment mu (Debye): 0.8855
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1040.1522
Zero-point vibrational energy (Hartree): 0.113343
Internal energy at 0 K (Hartree): -491.117131
Internal energy at 298.15 K (Hartree): -491.108864
Enthalpy at 298.15 K (Hartree): -491.10792
Free energy at 298.15 K (Hartree): -491.150083
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1485.279917514
Atomization energy at 298.15 K (kcal/mol): -1493.423101807
Atomization enthalpy at 298.15 K (kcal/mol): -1501.720025805
Atomization free energy at 298.15 K (kcal/mol): -1382.316358267