Molecule SMILES: NC1=NC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.96281, 1.91895, 1.84404
Dipole moment mu (Debye): 2.1425
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 763.4485
Zero-point vibrational energy (Hartree): 0.108633
Internal energy at 0 K (Hartree): -415.849796
Internal energy at 298.15 K (Hartree): -415.843034
Enthalpy at 298.15 K (Hartree): -415.84209
Free energy at 298.15 K (Hartree): -415.880394
Heat capacity at 298.15 K (cal/mol K): 26.261
Atomization energy at 0 K (kcal/mol): -1358.04870271
Atomization energy at 298.15 K (kcal/mol): -1366.247735304
Atomization enthalpy at 298.15 K (kcal/mol): -1373.952290806
Atomization free energy at 298.15 K (kcal/mol): -1262.991129354