Molecule SMILES: c1c[nH]c2c1[nH]cc2
Rotational constants A, B, C (GHz): 5.25611, 2.18107, 1.54143
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 766.1199
Zero-point vibrational energy (Hartree): 0.111336
Internal energy at 0 K (Hartree): -341.631148
Internal energy at 298.15 K (Hartree): -341.625088
Enthalpy at 298.15 K (Hartree): -341.624143
Free energy at 298.15 K (Hartree): -341.660803
Heat capacity at 298.15 K (cal/mol K): 24.537
Atomization energy at 0 K (kcal/mol): -1494.196820404
Atomization energy at 298.15 K (kcal/mol): -1502.8376193341
Atomization enthalpy at 298.15 K (kcal/mol): -1510.541547327
Atomization free energy at 298.15 K (kcal/mol): -1399.059553405