Molecule SMILES: CN1C(=N)C=NOC1=O
Rotational constants A, B, C (GHz): 2.37267, 2.03779, 1.1038
Dipole moment mu (Debye): 3.4657
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1008.5494
Zero-point vibrational energy (Hartree): 0.101531
Internal energy at 0 K (Hartree): -470.014326
Internal energy at 298.15 K (Hartree): -470.006589
Enthalpy at 298.15 K (Hartree): -470.005645
Free energy at 298.15 K (Hartree): -470.046976
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1408.840536188
Atomization energy at 298.15 K (kcal/mol): -1416.427747507
Atomization enthalpy at 298.15 K (kcal/mol): -1424.1316755
Atomization free energy at 298.15 K (kcal/mol): -1312.320866862