Molecule SMILES: CNc1ncnc(n1)O
Rotational constants A, B, C (GHz): 4.07088, 1.19067, 0.92661
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1202.3958
Zero-point vibrational energy (Hartree): 0.115736
Internal energy at 0 K (Hartree): -450.208938
Internal energy at 298.15 K (Hartree): -450.200999
Enthalpy at 298.15 K (Hartree): -450.200055
Free energy at 298.15 K (Hartree): -450.242507
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1518.690379201
Atomization energy at 298.15 K (kcal/mol): -1527.0393864461
Atomization enthalpy at 298.15 K (kcal/mol): -1535.336310444
Atomization free energy at 298.15 K (kcal/mol): -1416.009826513