Molecule SMILES: Cc1ccc(c(c1)O)N
Rotational constants A, B, C (GHz): 3.1154, 1.30644, 0.92661
Dipole moment mu (Debye): 1.3727
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1246.2208
Zero-point vibrational energy (Hartree): 0.148514
Internal energy at 0 K (Hartree): -402.024624
Internal energy at 298.15 K (Hartree): -402.01581
Enthalpy at 298.15 K (Hartree): -402.014866
Free energy at 298.15 K (Hartree): -402.058242
Heat capacity at 298.15 K (cal/mol K): 33.806
Atomization energy at 0 K (kcal/mol): -1848.8441994071
Atomization energy at 298.15 K (kcal/mol): -1859.311677036
Atomization enthalpy at 298.15 K (kcal/mol): -1869.387589049
Atomization free energy at 298.15 K (kcal/mol): -1727.0622727591