Molecule SMILES: CC(C#N)C1CN=CO1
Rotational constants A, B, C (GHz): 2.58333, 1.40515, 1.1819
Dipole moment mu (Debye): 4.5148
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1100.612
Zero-point vibrational energy (Hartree): 0.136793
Internal energy at 0 K (Hartree): -418.038725
Internal energy at 298.15 K (Hartree): -418.030207
Enthalpy at 298.15 K (Hartree): -418.029263
Free energy at 298.15 K (Hartree): -418.072624
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1709.088532472
Atomization energy at 298.15 K (kcal/mol): -1718.8525725121
Atomization enthalpy at 298.15 K (kcal/mol): -1728.33548852
Atomization free energy at 298.15 K (kcal/mol): -1593.8603098201