Molecule SMILES: CC(C#N)C1CC2CN12
Rotational constants A, B, C (GHz): 2.84998, 1.27008, 0.98436
Dipole moment mu (Debye): 5.2992
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1224.4616
Zero-point vibrational energy (Hartree): 0.159727
Internal energy at 0 K (Hartree): -382.038208
Internal energy at 298.15 K (Hartree): -382.02957
Enthalpy at 298.15 K (Hartree): -382.028626
Free energy at 298.15 K (Hartree): -382.071819
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1845.097343168
Atomization energy at 298.15 K (kcal/mol): -1856.563815125
Atomization enthalpy at 298.15 K (kcal/mol): -1867.232723143
Atomization free energy at 298.15 K (kcal/mol): -1716.573459824