Molecule SMILES: CCc1ccccn1
Rotational constants A, B, C (GHz): 4.71238, 1.52227, 1.249
Dipole moment mu (Debye): 1.6998
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 998.7002
Zero-point vibrational energy (Hartree): 0.144706
Internal energy at 0 K (Hartree): -326.796896
Internal energy at 298.15 K (Hartree): -326.789698
Enthalpy at 298.15 K (Hartree): -326.788754
Free energy at 298.15 K (Hartree): -326.828956
Heat capacity at 298.15 K (cal/mol K): 26.952
Atomization energy at 0 K (kcal/mol): -1746.466733566
Atomization energy at 298.15 K (kcal/mol): -1757.059712995
Atomization enthalpy at 298.15 K (kcal/mol): -1766.543256512
Atomization free energy at 298.15 K (kcal/mol): -1633.090289973