Molecule SMILES: N=C1NC(=N)C(O1)C=O
Rotational constants A, B, C (GHz): 2.30396, 1.679, 1.08514
Dipole moment mu (Debye): 2.4477
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1063.5298
Zero-point vibrational energy (Hartree): 0.101268
Internal energy at 0 K (Hartree): -470.039236
Internal energy at 298.15 K (Hartree): -470.031357
Enthalpy at 298.15 K (Hartree): -470.030413
Free energy at 298.15 K (Hartree): -470.072459
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1424.471785378
Atomization energy at 298.15 K (kcal/mol): -1431.969890419
Atomization enthalpy at 298.15 K (kcal/mol): -1439.673818412
Atomization free energy at 298.15 K (kcal/mol): -1328.311678709