Molecule SMILES: CC1=NC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.06326, 1.96115, 1.01176
Dipole moment mu (Debye): 4.0975
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1095.973
Zero-point vibrational energy (Hartree): 0.101727
Internal energy at 0 K (Hartree): -470.083626
Internal energy at 298.15 K (Hartree): -470.075794
Enthalpy at 298.15 K (Hartree): -470.07485
Free energy at 298.15 K (Hartree): -470.116523
Heat capacity at 298.15 K (cal/mol K): 28.39
Atomization energy at 0 K (kcal/mol): -1452.326909888
Atomization energy at 298.15 K (kcal/mol): -1459.854507852
Atomization enthalpy at 298.15 K (kcal/mol): -1467.5584358451
Atomization free energy at 298.15 K (kcal/mol): -1355.962235285