Molecule SMILES: NC1=NC=C(O)OC1=N
Rotational constants A, B, C (GHz): 3.24144, 1.46423, 1.00931
Dipole moment mu (Debye): 1.8222
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 1083.9683
Zero-point vibrational energy (Hartree): 0.101582
Internal energy at 0 K (Hartree): -470.038918
Internal energy at 298.15 K (Hartree): -470.030955
Enthalpy at 298.15 K (Hartree): -470.03001
Free energy at 298.15 K (Hartree): -470.071225
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1424.272237516
Atomization energy at 298.15 K (kcal/mol): -1431.717631801
Atomization enthalpy at 298.15 K (kcal/mol): -1439.420932285
Atomization free energy at 298.15 K (kcal/mol): -1327.537332603