Molecule SMILES: CN=c1ccnncc1
Rotational constants A, B, C (GHz): 3.61272, 1.24715, 0.96684
Dipole moment mu (Debye): 2.5119
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.1338
Electronic spatial extent r2 (Bohr^2): 1189.2903
Zero-point vibrational energy (Hartree): 0.124462
Internal energy at 0 K (Hartree): -396.885337
Internal energy at 298.15 K (Hartree): -396.877286
Enthalpy at 298.15 K (Hartree): -396.876342
Free energy at 298.15 K (Hartree): -396.918533
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1600.907863399
Atomization energy at 298.15 K (kcal/mol): -1610.0763973981
Atomization enthalpy at 298.15 K (kcal/mol): -1618.966317401
Atomization free energy at 298.15 K (kcal/mol): -1491.8718995591