Molecule SMILES: Cc1cncnc1
Rotational constants A, B, C (GHz): 5.91694, 2.64168, 1.84728
Dipole moment mu (Debye): 2.678
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 662.268
Zero-point vibrational energy (Hartree): 0.104175
Internal energy at 0 K (Hartree): -303.556846
Internal energy at 298.15 K (Hartree): -303.550797
Enthalpy at 298.15 K (Hartree): -303.549852
Free energy at 298.15 K (Hartree): -303.588065
Heat capacity at 298.15 K (cal/mol K): 21.246
Atomization energy at 0 K (kcal/mol): -1351.419697634
Atomization energy at 298.15 K (kcal/mol): -1359.17821891
Atomization enthalpy at 298.15 K (kcal/mol): -1366.289778407
Atomization free energy at 298.15 K (kcal/mol): -1266.390973116