Molecule SMILES: CCC(O)COC(N)=O
Rotational constants A, B, C (GHz): 3.22637, 0.75347, 0.65497
Dipole moment mu (Debye): 2.3162
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1728.7227
Zero-point vibrational energy (Hartree): 0.168819
Internal energy at 0 K (Hartree): -477.469394
Internal energy at 298.15 K (Hartree): -477.458588
Enthalpy at 298.15 K (Hartree): -477.457644
Free energy at 298.15 K (Hartree): -477.507144
Heat capacity at 298.15 K (cal/mol K): 38.041
Atomization energy at 0 K (kcal/mol): -1854.2470518971
Atomization energy at 298.15 K (kcal/mol): -1865.240382068
Atomization enthalpy at 298.15 K (kcal/mol): -1876.502286091
Atomization free energy at 298.15 K (kcal/mol): -1721.174983321