Molecule SMILES: c1cnnnn1
Rotational constants A, B, C (GHz): 6.64966, 6.41692, 3.26561
Dipole moment mu (Debye): 4.38
Isotropic polarizability alpha (Bohr^3): 41.36
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0979
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 372.8252
Zero-point vibrational energy (Hartree): 0.050401
Internal energy at 0 K (Hartree): -296.265627
Internal energy at 298.15 K (Hartree): -296.261303
Enthalpy at 298.15 K (Hartree): -296.260359
Free energy at 298.15 K (Hartree): -296.293176
Heat capacity at 298.15 K (cal/mol K): 14.62
Atomization energy at 0 K (kcal/mol): -775.659482337
Atomization energy at 298.15 K (kcal/mol): -780.055810391
Atomization enthalpy at 298.15 K (kcal/mol): -784.203644881
Atomization free energy at 298.15 K (kcal/mol): -723.5806279