Molecule SMILES: Cc1c[nH]c2c1[nH]cc2
Rotational constants A, B, C (GHz): 3.204, 1.63759, 1.09103
Dipole moment mu (Debye): 0.1477
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1075.8164
Zero-point vibrational energy (Hartree): 0.138803
Internal energy at 0 K (Hartree): -380.924769
Internal energy at 298.15 K (Hartree): -380.916886
Enthalpy at 298.15 K (Hartree): -380.915941
Free energy at 298.15 K (Hartree): -380.956733
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1774.2559696311
Atomization energy at 298.15 K (kcal/mol): -1784.419105395
Atomization enthalpy at 298.15 K (kcal/mol): -1793.901393894
Atomization free energy at 298.15 K (kcal/mol): -1658.069540736