Molecule SMILES: CCc1ncnc(n1)N
Rotational constants A, B, C (GHz): 3.39663, 1.21654, 0.96106
Dipole moment mu (Debye): 2.1506
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1234.112
Zero-point vibrational energy (Hartree): 0.138105
Internal energy at 0 K (Hartree): -414.271229
Internal energy at 298.15 K (Hartree): -414.262582
Enthalpy at 298.15 K (Hartree): -414.261638
Free energy at 298.15 K (Hartree): -414.305592
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1694.111775169
Atomization energy at 298.15 K (kcal/mol): -1703.794239039
Atomization enthalpy at 298.15 K (kcal/mol): -1713.277155047
Atomization free energy at 298.15 K (kcal/mol): -1578.814526527