Molecule SMILES: c1c[nH]nc-2cncc12
Rotational constants A, B, C (GHz): 4.02614, 1.68103, 1.18589
Dipole moment mu (Debye): 5.7491
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1263
Electronic spatial extent r2 (Bohr^2): 949.2347
Zero-point vibrational energy (Hartree): 0.105721
Internal energy at 0 K (Hartree): -395.756403
Internal energy at 298.15 K (Hartree): -395.750448
Enthalpy at 298.15 K (Hartree): -395.749504
Free energy at 298.15 K (Hartree): -395.786547
Heat capacity at 298.15 K (cal/mol K): 24.348
Atomization energy at 0 K (kcal/mol): -1520.343237907
Atomization energy at 298.15 K (kcal/mol): -1529.049925282
Atomization enthalpy at 298.15 K (kcal/mol): -1536.753853275
Atomization free energy at 298.15 K (kcal/mol): -1422.763078371