Molecule SMILES: Cc1cc(c(o1)C)N
Rotational constants A, B, C (GHz): 3.51144, 1.73335, 1.1796
Dipole moment mu (Debye): 1.3324
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1023.4238
Zero-point vibrational energy (Hartree): 0.141601
Internal energy at 0 K (Hartree): -363.902896
Internal energy at 298.15 K (Hartree): -363.894235
Enthalpy at 298.15 K (Hartree): -363.893291
Free energy at 298.15 K (Hartree): -363.935925
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1676.306834803
Atomization energy at 298.15 K (kcal/mol): -1685.981141056
Atomization enthalpy at 298.15 K (kcal/mol): -1695.464684573
Atomization free energy at 298.15 K (kcal/mol): -1563.282423759