Molecule SMILES: CC(CO)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.11623, 0.78041, 0.70272
Dipole moment mu (Debye): 1.987
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1590.7126
Zero-point vibrational energy (Hartree): 0.144939
Internal energy at 0 K (Hartree): -476.251405
Internal energy at 298.15 K (Hartree): -476.241064
Enthalpy at 298.15 K (Hartree): -476.24012
Free energy at 298.15 K (Hartree): -476.287849
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -1717.7996124101
Atomization energy at 298.15 K (kcal/mol): -1727.307628778
Atomization enthalpy at 298.15 K (kcal/mol): -1737.383540791
Atomization free energy at 298.15 K (kcal/mol): -1597.278978852