Molecule SMILES: CC(C#N)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.21993, 1.24838, 0.9302
Dipole moment mu (Debye): 4.1319
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1353.075
Zero-point vibrational energy (Hartree): 0.192847
Internal energy at 0 K (Hartree): -367.22596
Internal energy at 298.15 K (Hartree): -367.21546
Enthalpy at 298.15 K (Hartree): -367.214516
Free energy at 298.15 K (Hartree): -367.261514
Heat capacity at 298.15 K (cal/mol K): 38.126
Atomization energy at 0 K (kcal/mol): -2111.174964366
Atomization energy at 298.15 K (kcal/mol): -2124.1393003061
Atomization enthalpy at 298.15 K (kcal/mol): -2136.587196339
Atomization free energy at 298.15 K (kcal/mol): -1964.12199527