Molecule SMILES: CCNc1cnnnn1
Rotational constants A, B, C (GHz): 5.34755, 0.91476, 0.78885
Dipole moment mu (Debye): 7.402
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1405.0068
Zero-point vibrational energy (Hartree): 0.124029
Internal energy at 0 K (Hartree): -430.202559
Internal energy at 298.15 K (Hartree): -430.194064
Enthalpy at 298.15 K (Hartree): -430.19312
Free energy at 298.15 K (Hartree): -430.236942
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1502.416560795
Atomization energy at 298.15 K (kcal/mol): -1511.3052257801
Atomization enthalpy at 298.15 K (kcal/mol): -1520.195145783
Atomization free energy at 298.15 K (kcal/mol): -1393.5092363