Molecule SMILES: OCC1NC11CC2OC12
Rotational constants A, B, C (GHz): 4.37679, 0.94107, 0.92867
Dipole moment mu (Debye): 2.455
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1300.2061
Zero-point vibrational energy (Hartree): 0.147299
Internal energy at 0 K (Hartree): -439.002763
Internal energy at 298.15 K (Hartree): -438.99455
Enthalpy at 298.15 K (Hartree): -438.993606
Free energy at 298.15 K (Hartree): -439.036014
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1698.4503723951
Atomization energy at 298.15 K (kcal/mol): -1709.294355424
Atomization enthalpy at 298.15 K (kcal/mol): -1719.370267437
Atomization free energy at 298.15 K (kcal/mol): -1576.1821262721