Molecule SMILES: c1c(onc1N2CC2)N
Rotational constants A, B, C (GHz): 5.39765, 1.01726, 0.89494
Dipole moment mu (Debye): 2.9299
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1269.2052
Zero-point vibrational energy (Hartree): 0.125413
Internal energy at 0 K (Hartree): -434.030641
Internal energy at 298.15 K (Hartree): -434.022749
Enthalpy at 298.15 K (Hartree): -434.021804
Free energy at 298.15 K (Hartree): -434.063344
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1555.411578372
Atomization energy at 298.15 K (kcal/mol): -1564.679258793
Atomization enthalpy at 298.15 K (kcal/mol): -1573.568551287
Atomization free energy at 298.15 K (kcal/mol): -1445.810228923