Molecule SMILES: c1cncnc1C(=O)N
Rotational constants A, B, C (GHz): 4.03496, 1.2799, 0.97168
Dipole moment mu (Debye): 1.5655
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1117.6492
Zero-point vibrational energy (Hartree): 0.104014
Internal energy at 0 K (Hartree): -432.958657
Internal energy at 298.15 K (Hartree): -432.951363
Enthalpy at 298.15 K (Hartree): -432.950419
Free energy at 298.15 K (Hartree): -432.990731
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1510.58359043
Atomization energy at 298.15 K (kcal/mol): -1518.4494157451
Atomization enthalpy at 298.15 K (kcal/mol): -1526.153343738
Atomization free energy at 298.15 K (kcal/mol): -1413.958499592