Molecule SMILES: c1c[nH]cc-2nccc12
Rotational constants A, B, C (GHz): 3.95223, 1.66851, 1.17321
Dipole moment mu (Debye): 5.0927
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 974.0713
Zero-point vibrational energy (Hartree): 0.118218
Internal energy at 0 K (Hartree): -379.743931
Internal energy at 298.15 K (Hartree): -379.737899
Enthalpy at 298.15 K (Hartree): -379.736955
Free energy at 298.15 K (Hartree): -379.774089
Heat capacity at 298.15 K (cal/mol K): 25.029
Atomization energy at 0 K (kcal/mol): -1661.121117003
Atomization energy at 298.15 K (kcal/mol): -1670.6686664381
Atomization enthalpy at 298.15 K (kcal/mol): -1678.965590436
Atomization free energy at 298.15 K (kcal/mol): -1557.172368626