Molecule SMILES: Cc1c2cc[nH]c2[nH]n1
Rotational constants A, B, C (GHz): 3.44644, 1.59261, 1.09666
Dipole moment mu (Debye): 3.4572
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1055.2608
Zero-point vibrational energy (Hartree): 0.127017
Internal energy at 0 K (Hartree): -396.963173
Internal energy at 298.15 K (Hartree): -396.955297
Enthalpy at 298.15 K (Hartree): -396.954353
Free energy at 298.15 K (Hartree): -396.995382
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1649.750653923
Atomization energy at 298.15 K (kcal/mol): -1659.029001997
Atomization enthalpy at 298.15 K (kcal/mol): -1667.918922
Atomization free energy at 298.15 K (kcal/mol): -1540.0953387