Molecule SMILES: CC1(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 3.67018, 2.07908, 1.58066
Dipole moment mu (Debye): 4.2104
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 824.9967
Zero-point vibrational energy (Hartree): 0.131391
Internal energy at 0 K (Hartree): -342.712921
Internal energy at 298.15 K (Hartree): -342.705881
Enthalpy at 298.15 K (Hartree): -342.704937
Free energy at 298.15 K (Hartree): -342.743921
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1545.167493947
Atomization energy at 298.15 K (kcal/mol): -1554.970439545
Atomization enthalpy at 298.15 K (kcal/mol): -1563.860987057
Atomization free energy at 298.15 K (kcal/mol): -1437.503264781