Molecule SMILES: Cc1c(ncn1C)N
Rotational constants A, B, C (GHz): 3.35439, 2.02062, 1.28488
Dipole moment mu (Debye): 3.1999
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 943.8064
Zero-point vibrational energy (Hartree): 0.143346
Internal energy at 0 K (Hartree): -360.085914
Internal energy at 298.15 K (Hartree): -360.07741
Enthalpy at 298.15 K (Hartree): -360.076466
Free energy at 298.15 K (Hartree): -360.118661
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1630.277167126
Atomization energy at 298.15 K (kcal/mol): -1640.049364783
Atomization enthalpy at 298.15 K (kcal/mol): -1649.5329083
Atomization free energy at 298.15 K (kcal/mol): -1516.715608378