Molecule SMILES: CC(CC(N)=O)OC=N
Rotational constants A, B, C (GHz): 1.88228, 1.25323, 0.87876
Dipole moment mu (Debye): 3.5565
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1377.7748
Zero-point vibrational energy (Hartree): 0.157223
Internal energy at 0 K (Hartree): -456.384021
Internal energy at 298.15 K (Hartree): -456.373536
Enthalpy at 298.15 K (Hartree): -456.372592
Free energy at 298.15 K (Hartree): -456.420963
Heat capacity at 298.15 K (cal/mol K): 36.603
Atomization energy at 0 K (kcal/mol): -1788.7464074591
Atomization energy at 298.15 K (kcal/mol): -1799.052615275
Atomization enthalpy at 298.15 K (kcal/mol): -1809.7215232931
Atomization free energy at 298.15 K (kcal/mol): -1661.80070925