Molecule SMILES: C1COC(=N1)CCO
Rotational constants A, B, C (GHz): 6.40596, 1.0386, 0.91398
Dipole moment mu (Debye): 1.2233
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1237.5436
Zero-point vibrational energy (Hartree): 0.142608
Internal energy at 0 K (Hartree): -401.014065
Internal energy at 298.15 K (Hartree): -401.005673
Enthalpy at 298.15 K (Hartree): -401.004729
Free energy at 298.15 K (Hartree): -401.048245
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1609.390530061
Atomization energy at 298.15 K (kcal/mol): -1619.233008726
Atomization enthalpy at 298.15 K (kcal/mol): -1628.716552243
Atomization free energy at 298.15 K (kcal/mol): -1496.832358204