Molecule SMILES: CCc1c(ncn1C)N
Rotational constants A, B, C (GHz): 1.95552, 1.73631, 0.99044
Dipole moment mu (Debye): 3.1189
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1236.4357
Zero-point vibrational energy (Hartree): 0.171918
Internal energy at 0 K (Hartree): -399.373263
Internal energy at 298.15 K (Hartree): -399.363465
Enthalpy at 298.15 K (Hartree): -399.36252
Free energy at 298.15 K (Hartree): -399.408124
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -1906.400579905
Atomization energy at 298.15 K (kcal/mol): -1918.0270666571
Atomization enthalpy at 298.15 K (kcal/mol): -1929.288343171
Atomization free energy at 298.15 K (kcal/mol): -1771.667495006