Molecule SMILES: CC(=O)C(CO)OC=N
Rotational constants A, B, C (GHz): 2.29018, 1.22609, 0.91928
Dipole moment mu (Debye): 4.2257
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1304.6289
Zero-point vibrational energy (Hartree): 0.144543
Internal energy at 0 K (Hartree): -476.228176
Internal energy at 298.15 K (Hartree): -476.218112
Enthalpy at 298.15 K (Hartree): -476.217168
Free energy at 298.15 K (Hartree): -476.263931
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1703.2232058491
Atomization energy at 298.15 K (kcal/mol): -1712.90504221
Atomization enthalpy at 298.15 K (kcal/mol): -1722.980954223
Atomization free energy at 298.15 K (kcal/mol): -1582.27021859