Molecule SMILES: CC(CC#N)OCC#N
Rotational constants A, B, C (GHz): 2.23351, 1.12727, 0.83997
Dipole moment mu (Debye): 3.6067
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2956
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1358.5573
Zero-point vibrational energy (Hartree): 0.134046
Internal energy at 0 K (Hartree): -418.026413
Internal energy at 298.15 K (Hartree): -418.016559
Enthalpy at 298.15 K (Hartree): -418.015615
Free energy at 298.15 K (Hartree): -418.062602
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1701.362641664
Atomization energy at 298.15 K (kcal/mol): -1710.28832968
Atomization enthalpy at 298.15 K (kcal/mol): -1719.7712456881
Atomization free energy at 298.15 K (kcal/mol): -1587.5714146221