Molecule SMILES: CNc1[nH]c(=NC)on1
Rotational constants A, B, C (GHz): 6.47107, 0.87765, 0.78177
Dipole moment mu (Debye): 4.5607
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1456.7392
Zero-point vibrational energy (Hartree): 0.135646
Internal energy at 0 K (Hartree): -451.310676
Internal energy at 298.15 K (Hartree): -451.301231
Enthalpy at 298.15 K (Hartree): -451.300287
Free energy at 298.15 K (Hartree): -451.345564
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1582.189269929
Atomization energy at 298.15 K (kcal/mol): -1591.370354108
Atomization enthalpy at 298.15 K (kcal/mol): -1600.853270116
Atomization free energy at 298.15 K (kcal/mol): -1466.96543984