Molecule SMILES: OCC(CC#N)OC=O
Rotational constants A, B, C (GHz): 1.71429, 1.37642, 0.83666
Dipole moment mu (Debye): 4.7585
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1329.4601
Zero-point vibrational energy (Hartree): 0.122129
Internal energy at 0 K (Hartree): -475.0513
Internal energy at 298.15 K (Hartree): -475.041701
Enthalpy at 298.15 K (Hartree): -475.040757
Free energy at 298.15 K (Hartree): -475.087002
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -1592.5745438791
Atomization energy at 298.15 K (kcal/mol): -1600.771066437
Atomization enthalpy at 298.15 K (kcal/mol): -1609.66098644
Atomization free energy at 298.15 K (kcal/mol): -1484.9592604151