Molecule SMILES: Cc1cc(c(nc1)C)C
Rotational constants A, B, C (GHz): 2.98339, 1.31836, 0.93008
Dipole moment mu (Debye): 2.1275
Isotropic polarizability alpha (Bohr^3): 91.02
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1299.6824
Zero-point vibrational energy (Hartree): 0.170951
Internal energy at 0 K (Hartree): -366.096157
Internal energy at 298.15 K (Hartree): -366.086889
Enthalpy at 298.15 K (Hartree): -366.085944
Free energy at 298.15 K (Hartree): -366.130345
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -2030.065033553
Atomization energy at 298.15 K (kcal/mol): -2042.025355093
Atomization enthalpy at 298.15 K (kcal/mol): -2053.286631607
Atomization free energy at 298.15 K (kcal/mol): -1895.525848935