Molecule SMILES: C(C#N)C(=O)OCC#N
Rotational constants A, B, C (GHz): 7.50571, 0.6547, 0.60669
Dipole moment mu (Debye): 1.4044
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.3201
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1662.8898
Zero-point vibrational energy (Hartree): 0.087279
Internal energy at 0 K (Hartree): -452.789803
Internal energy at 298.15 K (Hartree): -452.780693
Enthalpy at 298.15 K (Hartree): -452.779749
Free energy at 298.15 K (Hartree): -452.826153
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1416.8971242391
Atomization energy at 298.15 K (kcal/mol): -1422.734840466
Atomization enthalpy at 298.15 K (kcal/mol): -1429.845772454
Atomization free energy at 298.15 K (kcal/mol): -1329.692826018