Molecule SMILES: c1c(coc1CCO)N
Rotational constants A, B, C (GHz): 5.58838, 0.74158, 0.69005
Dipole moment mu (Debye): 1.2408
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1614.566
Zero-point vibrational energy (Hartree): 0.147823
Internal energy at 0 K (Hartree): -439.102669
Internal energy at 298.15 K (Hartree): -439.093399
Enthalpy at 298.15 K (Hartree): -439.092455
Free energy at 298.15 K (Hartree): -439.137405
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1761.142286549
Atomization energy at 298.15 K (kcal/mol): -1771.322992565
Atomization enthalpy at 298.15 K (kcal/mol): -1781.398904578
Atomization free energy at 298.15 K (kcal/mol): -1639.805891291