Molecule SMILES: CC(C#N)C12CC1CC2
Rotational constants A, B, C (GHz): 2.81369, 1.2853, 1.03862
Dipole moment mu (Debye): 3.7869
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1215.8364
Zero-point vibrational energy (Hartree): 0.171212
Internal energy at 0 K (Hartree): -366.006166
Internal energy at 298.15 K (Hartree): -365.997307
Enthalpy at 298.15 K (Hartree): -365.996362
Free energy at 298.15 K (Hartree): -366.039921
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1973.594871134
Atomization energy at 298.15 K (kcal/mol): -1985.811843855
Atomization enthalpy at 298.15 K (kcal/mol): -1997.073120369
Atomization free energy at 298.15 K (kcal/mol): -1838.783975119