Molecule SMILES: Cn1ccc(c1N)OC
Rotational constants A, B, C (GHz): 3.26298, 1.2319, 0.90867
Dipole moment mu (Debye): 0.359
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.1727
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1292.6799
Zero-point vibrational energy (Hartree): 0.15918
Internal energy at 0 K (Hartree): -419.220827
Internal energy at 298.15 K (Hartree): -419.210964
Enthalpy at 298.15 K (Hartree): -419.21002
Free energy at 298.15 K (Hartree): -419.256022
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1823.016556476
Atomization energy at 298.15 K (kcal/mol): -1833.713702399
Atomization enthalpy at 298.15 K (kcal/mol): -1844.382610417
Atomization free energy at 298.15 K (kcal/mol): -1695.230623716