Molecule SMILES: c1c(nncn1)N2CC2
Rotational constants A, B, C (GHz): 4.5429, 1.25904, 1.03054
Dipole moment mu (Debye): 3.2416
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1108.429
Zero-point vibrational energy (Hartree): 0.114669
Internal energy at 0 K (Hartree): -412.965343
Internal energy at 298.15 K (Hartree): -412.958268
Enthalpy at 298.15 K (Hartree): -412.957323
Free energy at 298.15 K (Hartree): -412.997465
Heat capacity at 298.15 K (cal/mol K): 26.187
Atomization energy at 0 K (kcal/mol): -1502.508177109
Atomization energy at 298.15 K (kcal/mol): -1511.399979639
Atomization enthalpy at 298.15 K (kcal/mol): -1519.696276128
Atomization free energy at 298.15 K (kcal/mol): -1399.17564257