Molecule SMILES: CCn1c(nc(n1)N)N
Rotational constants A, B, C (GHz): 2.62936, 1.34792, 0.95024
Dipole moment mu (Debye): 2.3246
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1249.2916
Zero-point vibrational energy (Hartree): 0.14994
Internal energy at 0 K (Hartree): -431.485429
Internal energy at 298.15 K (Hartree): -431.476271
Enthalpy at 298.15 K (Hartree): -431.475326
Free energy at 298.15 K (Hartree): -431.519531
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1679.577411711
Atomization energy at 298.15 K (kcal/mol): -1689.827143717
Atomization enthalpy at 298.15 K (kcal/mol): -1699.902428221
Atomization free energy at 298.15 K (kcal/mol): -1557.122795415