Molecule SMILES: CC(C)(C)OC(=N)C=O
Rotational constants A, B, C (GHz): 3.23254, 0.94826, 0.87739
Dipole moment mu (Debye): 2.6017
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1413.5009
Zero-point vibrational energy (Hartree): 0.167078
Internal energy at 0 K (Hartree): -440.31058
Internal energy at 298.15 K (Hartree): -440.300221
Enthalpy at 298.15 K (Hartree): -440.299277
Free energy at 298.15 K (Hartree): -440.345727
Heat capacity at 298.15 K (cal/mol K): 37.747
Atomization energy at 0 K (kcal/mol): -1891.2656903341
Atomization energy at 298.15 K (kcal/mol): -1902.540144537
Atomization enthalpy at 298.15 K (kcal/mol): -1913.8020485601
Atomization free energy at 298.15 K (kcal/mol): -1756.816239503