Molecule SMILES: Cc1c([nH]cc1OC)C
Rotational constants A, B, C (GHz): 3.08909, 1.21446, 0.88622
Dipole moment mu (Debye): 2.1876
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1340.9202
Zero-point vibrational energy (Hartree): 0.169519
Internal energy at 0 K (Hartree): -403.18489
Internal energy at 298.15 K (Hartree): -403.174568
Enthalpy at 298.15 K (Hartree): -403.173624
Free energy at 298.15 K (Hartree): -403.220932
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -1949.069936887
Atomization energy at 298.15 K (kcal/mol): -1960.3682364321
Atomization enthalpy at 298.15 K (kcal/mol): -1971.630140455
Atomization free energy at 298.15 K (kcal/mol): -1815.438130283