Molecule SMILES: c1c(nc(o1)N)N2CC2
Rotational constants A, B, C (GHz): 4.31259, 1.11816, 0.95448
Dipole moment mu (Debye): 2.147
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1211.5306
Zero-point vibrational energy (Hartree): 0.125968
Internal energy at 0 K (Hartree): -434.066804
Internal energy at 298.15 K (Hartree): -434.059033
Enthalpy at 298.15 K (Hartree): -434.058088
Free energy at 298.15 K (Hartree): -434.099458
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1578.104186339
Atomization energy at 298.15 K (kcal/mol): -1587.447795349
Atomization enthalpy at 298.15 K (kcal/mol): -1596.337087843
Atomization free energy at 298.15 K (kcal/mol): -1468.472088949