Molecule SMILES: CCN=COC(C)C=O
Rotational constants A, B, C (GHz): 4.49816, 0.6115, 0.58889
Dipole moment mu (Debye): 3.0641
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1940.1322
Zero-point vibrational energy (Hartree): 0.166606
Internal energy at 0 K (Hartree): -440.289984
Internal energy at 298.15 K (Hartree): -440.279194
Enthalpy at 298.15 K (Hartree): -440.27825
Free energy at 298.15 K (Hartree): -440.327393
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -1878.34151497
Atomization energy at 298.15 K (kcal/mol): -1889.345512794
Atomization enthalpy at 298.15 K (kcal/mol): -1900.607416817
Atomization free energy at 298.15 K (kcal/mol): -1745.311489497