Molecule SMILES: COc1nc(on1)OC
Rotational constants A, B, C (GHz): 6.72975, 0.9257, 0.82225
Dipole moment mu (Debye): 2.0054
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1356.0396
Zero-point vibrational energy (Hartree): 0.112122
Internal energy at 0 K (Hartree): -491.071594
Internal energy at 298.15 K (Hartree): -491.063071
Enthalpy at 298.15 K (Hartree): -491.062127
Free energy at 298.15 K (Hartree): -491.105287
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1456.7050401811
Atomization energy at 298.15 K (kcal/mol): -1464.68758217
Atomization enthalpy at 298.15 K (kcal/mol): -1472.984506168
Atomization free energy at 298.15 K (kcal/mol): -1354.206465103