Molecule SMILES: Cc1ccc[nH]1
Rotational constants A, B, C (GHz): 8.61149, 3.43237, 2.49228
Dipole moment mu (Debye): 1.9162
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 523.1127
Zero-point vibrational energy (Hartree): 0.109918
Internal energy at 0 K (Hartree): -249.397368
Internal energy at 298.15 K (Hartree): -249.391707
Enthalpy at 298.15 K (Hartree): -249.390763
Free energy at 298.15 K (Hartree): -249.42627
Heat capacity at 298.15 K (cal/mol K): 20.832
Atomization energy at 0 K (kcal/mol): -1303.798039624
Atomization energy at 298.15 K (kcal/mol): -1311.800034392
Atomization enthalpy at 298.15 K (kcal/mol): -1318.912848907
Atomization free energy at 298.15 K (kcal/mol): -1220.065121191