Molecule SMILES: CC(OCCO)C(N)=O
Rotational constants A, B, C (GHz): 2.40767, 1.14336, 0.90419
Dipole moment mu (Debye): 5.7567
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1357.866
Zero-point vibrational energy (Hartree): 0.168564
Internal energy at 0 K (Hartree): -477.446194
Internal energy at 298.15 K (Hartree): -477.435561
Enthalpy at 298.15 K (Hartree): -477.434617
Free energy at 298.15 K (Hartree): -477.482583
Heat capacity at 298.15 K (cal/mol K): 37.725
Atomization energy at 0 K (kcal/mol): -1839.6888430971
Atomization energy at 298.15 K (kcal/mol): -1850.790732325
Atomization enthalpy at 298.15 K (kcal/mol): -1862.052636348
Atomization free energy at 298.15 K (kcal/mol): -1705.762734772