Molecule SMILES: CCc1nc(nn1C)N
Rotational constants A, B, C (GHz): 2.7541, 1.27354, 0.94145
Dipole moment mu (Debye): 2.3066
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1287.1097
Zero-point vibrational energy (Hartree): 0.160805
Internal energy at 0 K (Hartree): -415.430938
Internal energy at 298.15 K (Hartree): -415.42146
Enthalpy at 298.15 K (Hartree): -415.420516
Free energy at 298.15 K (Hartree): -415.465774
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1793.987990136
Atomization energy at 298.15 K (kcal/mol): -1804.9260995151
Atomization enthalpy at 298.15 K (kcal/mol): -1815.595007533
Atomization free energy at 298.15 K (kcal/mol): -1665.616591479