Molecule SMILES: c1coc(c1O)CCO
Rotational constants A, B, C (GHz): 3.06852, 1.29557, 0.94693
Dipole moment mu (Debye): 2.9802
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1199.3732
Zero-point vibrational energy (Hartree): 0.136627
Internal energy at 0 K (Hartree): -458.987032
Internal energy at 298.15 K (Hartree): -458.978789
Enthalpy at 298.15 K (Hartree): -458.977845
Free energy at 298.15 K (Hartree): -459.020323
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1700.8499668111
Atomization energy at 298.15 K (kcal/mol): -1710.786571826
Atomization enthalpy at 298.15 K (kcal/mol): -1720.269487834
Atomization free energy at 298.15 K (kcal/mol): -1585.344385181