Molecule SMILES: CCC(=O)OCC#N
Rotational constants A, B, C (GHz): 7.41061, 0.88501, 0.8023
Dipole moment mu (Debye): 2.987
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1360.7308
Zero-point vibrational energy (Hartree): 0.116748
Internal energy at 0 K (Hartree): -399.846708
Internal energy at 298.15 K (Hartree): -399.83778
Enthalpy at 298.15 K (Hartree): -399.836836
Free energy at 298.15 K (Hartree): -399.882284
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1504.715126262
Atomization energy at 298.15 K (kcal/mol): -1512.444154615
Atomization enthalpy at 298.15 K (kcal/mol): -1520.741706122
Atomization free energy at 298.15 K (kcal/mol): -1406.4039187411