Molecule SMILES: Cc1ccc(c(c1)N)C
Rotational constants A, B, C (GHz): 3.02903, 1.29329, 0.91751
Dipole moment mu (Debye): 1.4985
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1302.9116
Zero-point vibrational energy (Hartree): 0.171792
Internal energy at 0 K (Hartree): -366.096298
Internal energy at 298.15 K (Hartree): -366.087092
Enthalpy at 298.15 K (Hartree): -366.086148
Free energy at 298.15 K (Hartree): -366.130523
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -2030.1535123221
Atomization energy at 298.15 K (kcal/mol): -2042.1527394201
Atomization enthalpy at 298.15 K (kcal/mol): -2053.414643443
Atomization free energy at 298.15 K (kcal/mol): -1895.6375455371