Molecule SMILES: C(C=O)C(=O)OCC#N
Rotational constants A, B, C (GHz): 5.67744, 0.68599, 0.6706
Dipole moment mu (Debye): 2.0789
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1594.5967
Zero-point vibrational energy (Hartree): 0.097926
Internal energy at 0 K (Hartree): -473.864625
Internal energy at 298.15 K (Hartree): -473.85533
Enthalpy at 298.15 K (Hartree): -473.854386
Free energy at 298.15 K (Hartree): -473.901384
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1475.7769212181
Atomization energy at 298.15 K (kcal/mol): -1482.387101024
Atomization enthalpy at 298.15 K (kcal/mol): -1490.091029017
Atomization free energy at 298.15 K (kcal/mol): -1382.1958765391