Molecule SMILES: CCC(C)(O)C(C)=NO
Rotational constants A, B, C (GHz): 2.6942, 1.00525, 0.94271
Dipole moment mu (Debye): 1.7427
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1404.2337
Zero-point vibrational energy (Hartree): 0.189869
Internal energy at 0 K (Hartree): -441.458084
Internal energy at 298.15 K (Hartree): -441.446757
Enthalpy at 298.15 K (Hartree): -441.445813
Free energy at 298.15 K (Hartree): -441.494425
Heat capacity at 298.15 K (cal/mol K): 41.455
Atomization energy at 0 K (kcal/mol): -1983.4831579561
Atomization energy at 298.15 K (kcal/mol): -1995.927288935
Atomization enthalpy at 298.15 K (kcal/mol): -2008.375184968
Atomization free energy at 298.15 K (kcal/mol): -1836.411991099