Molecule SMILES: CC(=O)C(=O)OCC#N
Rotational constants A, B, C (GHz): 4.21907, 0.8256, 0.69642
Dipole moment mu (Debye): 4.1067
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1512.6316
Zero-point vibrational energy (Hartree): 0.097425
Internal energy at 0 K (Hartree): -473.867818
Internal energy at 298.15 K (Hartree): -473.858245
Enthalpy at 298.15 K (Hartree): -473.857301
Free energy at 298.15 K (Hartree): -473.904657
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1477.7805574551
Atomization energy at 298.15 K (kcal/mol): -1484.216289759
Atomization enthalpy at 298.15 K (kcal/mol): -1491.920217752
Atomization free energy at 298.15 K (kcal/mol): -1384.249713496