Molecule SMILES: Cc1cc(cc(c1)O)N
Rotational constants A, B, C (GHz): 1.81304, 1.78149, 0.90437
Dipole moment mu (Debye): 1.2418
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1265.5627
Zero-point vibrational energy (Hartree): 0.148421
Internal energy at 0 K (Hartree): -402.026769
Internal energy at 298.15 K (Hartree): -402.017971
Enthalpy at 298.15 K (Hartree): -402.017027
Free energy at 298.15 K (Hartree): -402.060504
Heat capacity at 298.15 K (cal/mol K): 33.906
Atomization energy at 0 K (kcal/mol): -1850.1902062121
Atomization energy at 298.15 K (kcal/mol): -1860.667723985
Atomization enthalpy at 298.15 K (kcal/mol): -1870.743635998
Atomization free energy at 298.15 K (kcal/mol): -1728.481698117