Molecule SMILES: COC(C)=NC(C)C=O
Rotational constants A, B, C (GHz): 2.56437, 0.87413, 0.82823
Dipole moment mu (Debye): 2.7726
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1524.7877
Zero-point vibrational energy (Hartree): 0.166621
Internal energy at 0 K (Hartree): -440.302879
Internal energy at 298.15 K (Hartree): -440.291783
Enthalpy at 298.15 K (Hartree): -440.290839
Free energy at 298.15 K (Hartree): -440.341054
Heat capacity at 298.15 K (cal/mol K): 37.543
Atomization energy at 0 K (kcal/mol): -1886.4332435251
Atomization energy at 298.15 K (kcal/mol): -1897.2452235951
Atomization enthalpy at 298.15 K (kcal/mol): -1908.507127618
Atomization free energy at 298.15 K (kcal/mol): -1753.883889946