Molecule SMILES: CCc1c(cncn1)N
Rotational constants A, B, C (GHz): 2.68481, 1.47738, 1.03143
Dipole moment mu (Debye): 3.7449
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1168.8133
Zero-point vibrational energy (Hartree): 0.149892
Internal energy at 0 K (Hartree): -398.191215
Internal energy at 298.15 K (Hartree): -398.182787
Enthalpy at 298.15 K (Hartree): -398.181842
Free energy at 298.15 K (Hartree): -398.224322
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1792.506441387
Atomization energy at 298.15 K (kcal/mol): -1803.2155099811
Atomization enthalpy at 298.15 K (kcal/mol): -1813.290794485
Atomization free energy at 298.15 K (kcal/mol): -1670.043667474