Molecule SMILES: Cc1cccn1C(C)C
Rotational constants A, B, C (GHz): 2.41744, 1.35226, 1.07708
Dipole moment mu (Debye): 2.1367
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1258.6974
Zero-point vibrational energy (Hartree): 0.19415
Internal energy at 0 K (Hartree): -367.262796
Internal energy at 298.15 K (Hartree): -367.253131
Enthalpy at 298.15 K (Hartree): -367.252187
Free energy at 298.15 K (Hartree): -367.297535
Heat capacity at 298.15 K (cal/mol K): 36.482
Atomization energy at 0 K (kcal/mol): -2134.28988589
Atomization energy at 298.15 K (kcal/mol): -2147.778191845
Atomization enthalpy at 298.15 K (kcal/mol): -2160.226087878
Atomization free energy at 298.15 K (kcal/mol): -1986.725496959