Molecule SMILES: CCC1(CN=CO1)C#N
Rotational constants A, B, C (GHz): 2.35038, 1.50182, 1.19688
Dipole moment mu (Debye): 3.2015
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1097.0996
Zero-point vibrational energy (Hartree): 0.136059
Internal energy at 0 K (Hartree): -418.037602
Internal energy at 298.15 K (Hartree): -418.028993
Enthalpy at 298.15 K (Hartree): -418.028049
Free energy at 298.15 K (Hartree): -418.071297
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1708.383839865
Atomization energy at 298.15 K (kcal/mol): -1718.0907765861
Atomization enthalpy at 298.15 K (kcal/mol): -1727.5736925941
Atomization free energy at 298.15 K (kcal/mol): -1593.0276053771