Molecule SMILES: Cc1cc(c([nH]1)N)OC
Rotational constants A, B, C (GHz): 2.37269, 1.33723, 0.86849
Dipole moment mu (Debye): 0.5239
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1343.8453
Zero-point vibrational energy (Hartree): 0.158879
Internal energy at 0 K (Hartree): -419.230312
Internal energy at 298.15 K (Hartree): -419.22024
Enthalpy at 298.15 K (Hartree): -419.219296
Free energy at 298.15 K (Hartree): -419.265759
Heat capacity at 298.15 K (cal/mol K): 35.735
Atomization energy at 0 K (kcal/mol): -1828.9684793411
Atomization energy at 298.15 K (kcal/mol): -1839.534475883
Atomization enthalpy at 298.15 K (kcal/mol): -1850.203383901
Atomization free energy at 298.15 K (kcal/mol): -1701.3406788491