Molecule SMILES: Cc1cc(ncc1C)C
Rotational constants A, B, C (GHz): 3.00567, 1.31038, 0.92821
Dipole moment mu (Debye): 2.3341
Isotropic polarizability alpha (Bohr^3): 90.73
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1300.6278
Zero-point vibrational energy (Hartree): 0.170876
Internal energy at 0 K (Hartree): -366.097293
Internal energy at 298.15 K (Hartree): -366.087962
Enthalpy at 298.15 K (Hartree): -366.087018
Free energy at 298.15 K (Hartree): -366.131758
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -2030.777883777
Atomization energy at 298.15 K (kcal/mol): -2042.6986722501
Atomization enthalpy at 298.15 K (kcal/mol): -2053.960576273
Atomization free energy at 298.15 K (kcal/mol): -1896.412519152