Molecule SMILES: Cc1cc(on1)COC
Rotational constants A, B, C (GHz): 4.83875, 0.82452, 0.71393
Dipole moment mu (Debye): 2.9015
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1587.4117
Zero-point vibrational energy (Hartree): 0.146193
Internal energy at 0 K (Hartree): -439.077069
Internal energy at 298.15 K (Hartree): -439.067755
Enthalpy at 298.15 K (Hartree): -439.066811
Free energy at 298.15 K (Hartree): -439.112288
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1745.0780561491
Atomization energy at 298.15 K (kcal/mol): -1755.231151769
Atomization enthalpy at 298.15 K (kcal/mol): -1765.307063782
Atomization free energy at 298.15 K (kcal/mol): -1624.044747738