Molecule SMILES: CC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 4.37885, 1.05208, 0.94038
Dipole moment mu (Debye): 2.8842
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1244.7631
Zero-point vibrational energy (Hartree): 0.154109
Internal energy at 0 K (Hartree): -343.975576
Internal energy at 298.15 K (Hartree): -343.966945
Enthalpy at 298.15 K (Hartree): -343.966001
Free energy at 298.15 K (Hartree): -344.0094
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1709.643250428
Atomization energy at 298.15 K (kcal/mol): -1720.2249346951
Atomization enthalpy at 298.15 K (kcal/mol): -1730.301474217
Atomization free energy at 298.15 K (kcal/mol): -1590.3801449061