Molecule SMILES: Cc1ccc(c(c1)C)N
Rotational constants A, B, C (GHz): 2.98634, 1.29762, 0.91573
Dipole moment mu (Debye): 1.443
Isotropic polarizability alpha (Bohr^3): 92.74
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1302.6665
Zero-point vibrational energy (Hartree): 0.171826
Internal energy at 0 K (Hartree): -366.095588
Internal energy at 298.15 K (Hartree): -366.086386
Enthalpy at 298.15 K (Hartree): -366.085442
Free energy at 298.15 K (Hartree): -366.129709
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -2029.7079809321
Atomization energy at 298.15 K (kcal/mol): -2041.7097180661
Atomization enthalpy at 298.15 K (kcal/mol): -2052.971622089
Atomization free energy at 298.15 K (kcal/mol): -1895.1267532111