Molecule SMILES: NC1=NC2C3NC2C13O
Rotational constants A, B, C (GHz): 3.03515, 1.87403, 1.33819
Dipole moment mu (Debye): 3.6484
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 926.3671
Zero-point vibrational energy (Hartree): 0.126447
Internal energy at 0 K (Hartree): -433.99436
Internal energy at 298.15 K (Hartree): -433.987242
Enthalpy at 298.15 K (Hartree): -433.986298
Free energy at 298.15 K (Hartree): -434.02535
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1532.644924343
Atomization energy at 298.15 K (kcal/mol): -1542.39829673
Atomization enthalpy at 298.15 K (kcal/mol): -1551.288216733
Atomization free energy at 298.15 K (kcal/mol): -1421.968651977