Molecule SMILES: CNc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 6.85636, 1.31565, 1.11889
Dipole moment mu (Debye): 3.4302
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1031.8526
Zero-point vibrational energy (Hartree): 0.1215
Internal energy at 0 K (Hartree): -392.18707
Internal energy at 298.15 K (Hartree): -392.17912
Enthalpy at 298.15 K (Hartree): -392.178176
Free energy at 298.15 K (Hartree): -392.21918
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1396.545124842
Atomization energy at 298.15 K (kcal/mol): -1404.886601979
Atomization enthalpy at 298.15 K (kcal/mol): -1413.184153486
Atomization free energy at 298.15 K (kcal/mol): -1295.338590795