Molecule SMILES: CCn1cccc1N
Rotational constants A, B, C (GHz): 3.16471, 1.9348, 1.33721
Dipole moment mu (Debye): 1.6226
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 956.1662
Zero-point vibrational energy (Hartree): 0.155307
Internal energy at 0 K (Hartree): -344.018043
Internal energy at 298.15 K (Hartree): -344.009711
Enthalpy at 298.15 K (Hartree): -344.008767
Free energy at 298.15 K (Hartree): -344.051178
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1736.291675131
Atomization energy at 298.15 K (kcal/mol): -1747.060984589
Atomization enthalpy at 298.15 K (kcal/mol): -1757.137524111
Atomization free energy at 298.15 K (kcal/mol): -1616.596215908