Molecule SMILES: OCCOC(CO)C#N
Rotational constants A, B, C (GHz): 2.40469, 0.9575, 0.75917
Dipole moment mu (Debye): 2.729
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1493.513
Zero-point vibrational energy (Hartree): 0.14558
Internal energy at 0 K (Hartree): -476.208169
Internal energy at 298.15 K (Hartree): -476.197959
Enthalpy at 298.15 K (Hartree): -476.197015
Free energy at 298.15 K (Hartree): -476.244628
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1690.6686332861
Atomization energy at 298.15 K (kcal/mol): -1700.2588533331
Atomization enthalpy at 298.15 K (kcal/mol): -1710.3347653461
Atomization free energy at 298.15 K (kcal/mol): -1570.157412363