Molecule SMILES: CC(CCOC=N)C=O
Rotational constants A, B, C (GHz): 4.65931, 0.54893, 0.51
Dipole moment mu (Debye): 3.8219
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 2097.952
Zero-point vibrational energy (Hartree): 0.167656
Internal energy at 0 K (Hartree): -440.290384
Internal energy at 298.15 K (Hartree): -440.27941
Enthalpy at 298.15 K (Hartree): -440.278466
Free energy at 298.15 K (Hartree): -440.329451
Heat capacity at 298.15 K (cal/mol K): 36.29
Atomization energy at 0 K (kcal/mol): -1878.5925185701
Atomization energy at 298.15 K (kcal/mol): -1889.481054738
Atomization enthalpy at 298.15 K (kcal/mol): -1900.742958761
Atomization free energy at 298.15 K (kcal/mol): -1746.602903019