Molecule SMILES: COc1c(onn1)OC
Rotational constants A, B, C (GHz): 3.04323, 1.28796, 0.91546
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1230.803
Zero-point vibrational energy (Hartree): 0.11024
Internal energy at 0 K (Hartree): -491.029902
Internal energy at 298.15 K (Hartree): -491.020921
Enthalpy at 298.15 K (Hartree): -491.019977
Free energy at 298.15 K (Hartree): -491.064832
Heat capacity at 298.15 K (cal/mol K): 30.449
Atomization energy at 0 K (kcal/mol): -1430.5429349531
Atomization energy at 298.15 K (kcal/mol): -1438.23807782
Atomization enthalpy at 298.15 K (kcal/mol): -1446.535001818
Atomization free energy at 298.15 K (kcal/mol): -1328.8205885081