Molecule SMILES: CCc1nc(cn1C)N
Rotational constants A, B, C (GHz): 2.72974, 1.24052, 0.91974
Dipole moment mu (Debye): 2.9381
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1324.735
Zero-point vibrational energy (Hartree): 0.171813
Internal energy at 0 K (Hartree): -399.37547
Internal energy at 298.15 K (Hartree): -399.365663
Enthalpy at 298.15 K (Hartree): -399.364719
Free energy at 298.15 K (Hartree): -399.410551
Heat capacity at 298.15 K (cal/mol K): 35.524
Atomization energy at 0 K (kcal/mol): -1907.785492268
Atomization energy at 298.15 K (kcal/mol): -1919.406331439
Atomization enthalpy at 298.15 K (kcal/mol): -1930.668235462
Atomization free energy at 298.15 K (kcal/mol): -1773.190459349