Molecule SMILES: CC(C)(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.24189, 1.27175, 1.16685
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.3001
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1242.1346
Zero-point vibrational energy (Hartree): 0.193544
Internal energy at 0 K (Hartree): -367.230086
Internal energy at 298.15 K (Hartree): -367.22027
Enthalpy at 298.15 K (Hartree): -367.219326
Free energy at 298.15 K (Hartree): -367.264466
Heat capacity at 298.15 K (cal/mol K): 36.865
Atomization energy at 0 K (kcal/mol): -2113.7640665
Atomization energy at 298.15 K (kcal/mol): -2127.1576185961
Atomization enthalpy at 298.15 K (kcal/mol): -2139.605514629
Atomization free energy at 298.15 K (kcal/mol): -1965.9744018381