Molecule SMILES: CC(=O)OCC(=O)C#N
Rotational constants A, B, C (GHz): 4.50852, 0.85185, 0.8404
Dipole moment mu (Debye): 3.9139
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1368.3193
Zero-point vibrational energy (Hartree): 0.097447
Internal energy at 0 K (Hartree): -473.871913
Internal energy at 298.15 K (Hartree): -473.862421
Enthalpy at 298.15 K (Hartree): -473.861477
Free energy at 298.15 K (Hartree): -473.907979
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -1480.3502068101
Atomization energy at 298.15 K (kcal/mol): -1486.836767343
Atomization enthalpy at 298.15 K (kcal/mol): -1494.540695336
Atomization free energy at 298.15 K (kcal/mol): -1386.334298394