Molecule SMILES: CC1CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.77874, 1.6689, 1.50252
Dipole moment mu (Debye): 4.1364
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 974.2332
Zero-point vibrational energy (Hartree): 0.165246
Internal energy at 0 K (Hartree): -327.944769
Internal energy at 298.15 K (Hartree): -327.936251
Enthalpy at 298.15 K (Hartree): -327.935307
Free energy at 298.15 K (Hartree): -327.97725
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1838.9157520091
Atomization energy at 298.15 K (kcal/mol): -1850.4575250461
Atomization enthalpy at 298.15 K (kcal/mol): -1861.127060573
Atomization free energy at 298.15 K (kcal/mol): -1712.4325279331