Molecule SMILES: CCC1CN=C(O1)C#N
Rotational constants A, B, C (GHz): 3.17448, 1.07525, 0.8507
Dipole moment mu (Debye): 5.1893
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1342.9616
Zero-point vibrational energy (Hartree): 0.136298
Internal energy at 0 K (Hartree): -418.03777
Internal energy at 298.15 K (Hartree): -418.029114
Enthalpy at 298.15 K (Hartree): -418.028169
Free energy at 298.15 K (Hartree): -418.071988
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1708.4892613771
Atomization energy at 298.15 K (kcal/mol): -1718.1667051751
Atomization enthalpy at 298.15 K (kcal/mol): -1727.648993674
Atomization free energy at 298.15 K (kcal/mol): -1593.461214096