Molecule SMILES: c1cc2c(c[nH]n2)nc1
Rotational constants A, B, C (GHz): 3.99101, 1.71836, 1.20118
Dipole moment mu (Debye): 1.4293
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 941.2486
Zero-point vibrational energy (Hartree): 0.106733
Internal energy at 0 K (Hartree): -395.79058
Internal energy at 298.15 K (Hartree): -395.784808
Enthalpy at 298.15 K (Hartree): -395.783864
Free energy at 298.15 K (Hartree): -395.820579
Heat capacity at 298.15 K (cal/mol K): 23.638
Atomization energy at 0 K (kcal/mol): -1541.789613
Atomization energy at 298.15 K (kcal/mol): -1550.611134522
Atomization enthalpy at 298.15 K (kcal/mol): -1558.315062515
Atomization free energy at 298.15 K (kcal/mol): -1444.118464659