Molecule SMILES: CC(CCO)C(C)=NO
Rotational constants A, B, C (GHz): 3.0569, 0.74455, 0.65832
Dipole moment mu (Debye): 1.476
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1747.4793
Zero-point vibrational energy (Hartree): 0.190656
Internal energy at 0 K (Hartree): -441.446218
Internal energy at 298.15 K (Hartree): -441.434783
Enthalpy at 298.15 K (Hartree): -441.433839
Free energy at 298.15 K (Hartree): -441.483587
Heat capacity at 298.15 K (cal/mol K): 40.433
Atomization energy at 0 K (kcal/mol): -1976.0371361621
Atomization energy at 298.15 K (kcal/mol): -1988.413496169
Atomization enthalpy at 298.15 K (kcal/mol): -2000.861392202
Atomization free energy at 298.15 K (kcal/mol): -1829.611048557