Molecule SMILES: Cc1cc(c(nc1)C)N
Rotational constants A, B, C (GHz): 3.06491, 1.32923, 0.93877
Dipole moment mu (Debye): 2.9641
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1264.7685
Zero-point vibrational energy (Hartree): 0.1602
Internal energy at 0 K (Hartree): -382.147153
Internal energy at 298.15 K (Hartree): -382.138161
Enthalpy at 298.15 K (Hartree): -382.137216
Free energy at 298.15 K (Hartree): -382.180739
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1913.461311173
Atomization energy at 298.15 K (kcal/mol): -1924.7056449441
Atomization enthalpy at 298.15 K (kcal/mol): -1935.373925453
Atomization free energy at 298.15 K (kcal/mol): -1784.9217401041