Molecule SMILES: CC12OC(=N)C1C1CC21
Rotational constants A, B, C (GHz): 2.42554, 1.92554, 1.36723
Dipole moment mu (Debye): 3.059
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 989.9298
Zero-point vibrational energy (Hartree): 0.147955
Internal energy at 0 K (Hartree): -401.913525
Internal energy at 298.15 K (Hartree): -401.905988
Enthalpy at 298.15 K (Hartree): -401.905043
Free energy at 298.15 K (Hartree): -401.945148
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1779.128577016
Atomization energy at 298.15 K (kcal/mol): -1790.397383638
Atomization enthalpy at 298.15 K (kcal/mol): -1800.472668142
Atomization free energy at 298.15 K (kcal/mol): -1656.094769913