Molecule SMILES: CC1(C)OC(=N)C(=O)C1
Rotational constants A, B, C (GHz): 2.64951, 1.37942, 1.13638
Dipole moment mu (Debye): 4.9252
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1140.4634
Zero-point vibrational energy (Hartree): 0.146006
Internal energy at 0 K (Hartree): -439.13032
Internal energy at 298.15 K (Hartree): -439.121506
Enthalpy at 298.15 K (Hartree): -439.120562
Free energy at 298.15 K (Hartree): -439.163938
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1778.493537908
Atomization energy at 298.15 K (kcal/mol): -1788.960388028
Atomization enthalpy at 298.15 K (kcal/mol): -1799.036300041
Atomization free energy at 298.15 K (kcal/mol): -1656.455587588