Molecule SMILES: CCn1c(c(nn1)N)N
Rotational constants A, B, C (GHz): 3.024, 1.30115, 0.9899
Dipole moment mu (Debye): 3.9279
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1216.0072
Zero-point vibrational energy (Hartree): 0.149005
Internal energy at 0 K (Hartree): -431.445498
Internal energy at 298.15 K (Hartree): -431.436108
Enthalpy at 298.15 K (Hartree): -431.435163
Free energy at 298.15 K (Hartree): -431.480006
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1654.520349832
Atomization energy at 298.15 K (kcal/mol): -1664.62449975
Atomization enthalpy at 298.15 K (kcal/mol): -1674.699784254
Atomization free energy at 298.15 K (kcal/mol): -1532.32050219