Molecule SMILES: Cc1cc(n(n1)C)C
Rotational constants A, B, C (GHz): 3.8167, 1.6963, 1.20077
Dipole moment mu (Debye): 2.3028
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1031.0906
Zero-point vibrational energy (Hartree): 0.153675
Internal energy at 0 K (Hartree): -344.025219
Internal energy at 298.15 K (Hartree): -344.016394
Enthalpy at 298.15 K (Hartree): -344.015449
Free energy at 298.15 K (Hartree): -344.058995
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1740.794679715
Atomization energy at 298.15 K (kcal/mol): -1751.254627236
Atomization enthalpy at 298.15 K (kcal/mol): -1761.330539249
Atomization free energy at 298.15 K (kcal/mol): -1621.501453761