Molecule SMILES: Cc1cc(on1)OC
Rotational constants A, B, C (GHz): 7.16321, 1.29339, 1.11085
Dipole moment mu (Debye): 1.9444
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1052.4341
Zero-point vibrational energy (Hartree): 0.118105
Internal energy at 0 K (Hartree): -399.796229
Internal energy at 298.15 K (Hartree): -399.788361
Enthalpy at 298.15 K (Hartree): -399.787417
Free energy at 298.15 K (Hartree): -399.828744
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1473.0390994511
Atomization energy at 298.15 K (kcal/mol): -1481.4332873441
Atomization enthalpy at 298.15 K (kcal/mol): -1489.730838851
Atomization free energy at 298.15 K (kcal/mol): -1372.807086881