Molecule SMILES: OC1C(=N)OC11CC1
Rotational constants A, B, C (GHz): 3.63868, 1.85083, 1.40328
Dipole moment mu (Debye): 1.4102
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 882.298
Zero-point vibrational energy (Hartree): 0.117741
Internal energy at 0 K (Hartree): -399.770926
Internal energy at 298.15 K (Hartree): -399.763267
Enthalpy at 298.15 K (Hartree): -399.762323
Free energy at 298.15 K (Hartree): -399.803099
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1457.161239224
Atomization energy at 298.15 K (kcal/mol): -1465.686576498
Atomization enthalpy at 298.15 K (kcal/mol): -1473.984128005
Atomization free energy at 298.15 K (kcal/mol): -1356.714618576