Molecule SMILES: CC(=O)OCC#N
Rotational constants A, B, C (GHz): 8.18194, 1.34626, 1.17285
Dipole moment mu (Debye): 2.8236
Isotropic polarizability alpha (Bohr^3): 52.25
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 933.1813
Zero-point vibrational energy (Hartree): 0.088176
Internal energy at 0 K (Hartree): -360.557419
Internal energy at 298.15 K (Hartree): -360.549757
Enthalpy at 298.15 K (Hartree): -360.548813
Free energy at 298.15 K (Hartree): -360.590769
Heat capacity at 298.15 K (cal/mol K): 24.653
Atomization energy at 0 K (kcal/mol): -1227.374346023
Atomization energy at 298.15 K (kcal/mol): -1233.231515029
Atomization enthalpy at 298.15 K (kcal/mol): -1239.75070603
Atomization free energy at 298.15 K (kcal/mol): -1150.164383645