Molecule SMILES: CC1(CCC1)C(N)C#N
Rotational constants A, B, C (GHz): 2.15956, 1.48631, 1.09274
Dipole moment mu (Debye): 4.5755
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1197.7425
Zero-point vibrational energy (Hartree): 0.182615
Internal energy at 0 K (Hartree): -383.269676
Internal energy at 298.15 K (Hartree): -383.259985
Enthalpy at 298.15 K (Hartree): -383.25904
Free energy at 298.15 K (Hartree): -383.304052
Heat capacity at 298.15 K (cal/mol K): 36.434
Atomization energy at 0 K (kcal/mol): -1990.0029764661
Atomization energy at 298.15 K (kcal/mol): -2002.5857869341
Atomization enthalpy at 298.15 K (kcal/mol): -2014.440059453
Atomization free energy at 298.15 K (kcal/mol): -1848.5881757351