Molecule SMILES: NC12C(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.75301, 2.25195, 1.69204
Dipole moment mu (Debye): 1.3638
Isotropic polarizability alpha (Bohr^3): 59.07
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 800.8458
Zero-point vibrational energy (Hartree): 0.107159
Internal energy at 0 K (Hartree): -415.810238
Internal energy at 298.15 K (Hartree): -415.802984
Enthalpy at 298.15 K (Hartree): -415.80204
Free energy at 298.15 K (Hartree): -415.841408
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1333.2257016881
Atomization energy at 298.15 K (kcal/mol): -1341.115999854
Atomization enthalpy at 298.15 K (kcal/mol): -1348.820555356
Atomization free energy at 298.15 K (kcal/mol): -1238.52706348