Molecule SMILES: c1c(coc1N)CCO
Rotational constants A, B, C (GHz): 4.96338, 0.74911, 0.68208
Dipole moment mu (Debye): 1.75
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1616.9442
Zero-point vibrational energy (Hartree): 0.14762
Internal energy at 0 K (Hartree): -439.105415
Internal energy at 298.15 K (Hartree): -439.096074
Enthalpy at 298.15 K (Hartree): -439.09513
Free energy at 298.15 K (Hartree): -439.140269
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1762.865426263
Atomization energy at 298.15 K (kcal/mol): -1773.00157914
Atomization enthalpy at 298.15 K (kcal/mol): -1783.077491153
Atomization free energy at 298.15 K (kcal/mol): -1641.603077067