Molecule SMILES: CC1=NC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.05496, 1.97534, 1.01349
Dipole moment mu (Debye): 2.8046
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1094.7969
Zero-point vibrational energy (Hartree): 0.102146
Internal energy at 0 K (Hartree): -470.090784
Internal energy at 298.15 K (Hartree): -470.083034
Enthalpy at 298.15 K (Hartree): -470.08209
Free energy at 298.15 K (Hartree): -470.123522
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1456.81861931
Atomization energy at 298.15 K (kcal/mol): -1464.397673012
Atomization enthalpy at 298.15 K (kcal/mol): -1472.101601005
Atomization free energy at 298.15 K (kcal/mol): -1360.354170776