Molecule SMILES: CNc1ncnc(=O)o1
Rotational constants A, B, C (GHz): 3.99445, 1.21694, 0.9383
Dipole moment mu (Debye): 6.2617
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1174.5814
Zero-point vibrational energy (Hartree): 0.102078
Internal energy at 0 K (Hartree): -470.078217
Internal energy at 298.15 K (Hartree): -470.070172
Enthalpy at 298.15 K (Hartree): -470.069227
Free energy at 298.15 K (Hartree): -470.111783
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1448.932713707
Atomization energy at 298.15 K (kcal/mol): -1456.326652254
Atomization enthalpy at 298.15 K (kcal/mol): -1464.029952738
Atomization free energy at 298.15 K (kcal/mol): -1352.987842625