Molecule SMILES: Cc1[nH]c2c(n1)cc[nH]2
Rotational constants A, B, C (GHz): 5.20009, 1.28151, 1.03477
Dipole moment mu (Debye): 4.906
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1116.8493
Zero-point vibrational energy (Hartree): 0.126733
Internal energy at 0 K (Hartree): -396.979801
Internal energy at 298.15 K (Hartree): -396.971884
Enthalpy at 298.15 K (Hartree): -396.970939
Free energy at 298.15 K (Hartree): -397.012151
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1660.184873575
Atomization energy at 298.15 K (kcal/mol): -1669.43749378
Atomization enthalpy at 298.15 K (kcal/mol): -1678.326786274
Atomization free energy at 298.15 K (kcal/mol): -1550.618037121