Molecule SMILES: CCn1c(nnc1N)N
Rotational constants A, B, C (GHz): 1.94806, 1.92878, 1.06876
Dipole moment mu (Debye): 5.2039
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1136.5284
Zero-point vibrational energy (Hartree): 0.149384
Internal energy at 0 K (Hartree): -431.468221
Internal energy at 298.15 K (Hartree): -431.458902
Enthalpy at 298.15 K (Hartree): -431.457958
Free energy at 298.15 K (Hartree): -431.503175
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1668.779236839
Atomization energy at 298.15 K (kcal/mol): -1678.927939896
Atomization enthalpy at 298.15 K (kcal/mol): -1689.003851909
Atomization free energy at 298.15 K (kcal/mol): -1546.859258211