Molecule SMILES: COc1cc([nH]c1)OC
Rotational constants A, B, C (GHz): 6.22102, 0.85059, 0.7555
Dipole moment mu (Debye): 3.5778
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.1735
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1494.2711
Zero-point vibrational energy (Hartree): 0.146441
Internal energy at 0 K (Hartree): -439.088793
Internal energy at 298.15 K (Hartree): -439.079137
Enthalpy at 298.15 K (Hartree): -439.078192
Free energy at 298.15 K (Hartree): -439.124616
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -1752.4349716651
Atomization energy at 298.15 K (kcal/mol): -1762.373459207
Atomization enthalpy at 298.15 K (kcal/mol): -1772.448743711
Atomization free energy at 298.15 K (kcal/mol): -1631.78067869