Molecule SMILES: Cc1ccc(cc1O)N
Rotational constants A, B, C (GHz): 3.08784, 1.31167, 0.92676
Dipole moment mu (Debye): 1.1855
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1241.4618
Zero-point vibrational energy (Hartree): 0.148678
Internal energy at 0 K (Hartree): -402.02561
Internal energy at 298.15 K (Hartree): -402.016993
Enthalpy at 298.15 K (Hartree): -402.016049
Free energy at 298.15 K (Hartree): -402.058202
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1849.462923281
Atomization energy at 298.15 K (kcal/mol): -1860.0540201831
Atomization enthalpy at 298.15 K (kcal/mol): -1870.129932196
Atomization free energy at 298.15 K (kcal/mol): -1727.0371723991