Molecule SMILES: CC(C)C(=NC)OC=O
Rotational constants A, B, C (GHz): 1.8421, 1.22128, 0.88302
Dipole moment mu (Debye): 4.3271
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1418.4779
Zero-point vibrational energy (Hartree): 0.167288
Internal energy at 0 K (Hartree): -440.31913
Internal energy at 298.15 K (Hartree): -440.308212
Enthalpy at 298.15 K (Hartree): -440.307268
Free energy at 298.15 K (Hartree): -440.356164
Heat capacity at 298.15 K (cal/mol K): 37.321
Atomization energy at 0 K (kcal/mol): -1896.630892284
Atomization energy at 298.15 K (kcal/mol): -1907.554568956
Atomization enthalpy at 298.15 K (kcal/mol): -1918.816472979
Atomization free energy at 298.15 K (kcal/mol): -1763.365550936