Molecule SMILES: CCC1(C)CC1CC#N
Rotational constants A, B, C (GHz): 3.42141, 0.80639, 0.73936
Dipole moment mu (Debye): 4.3378
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1616.5891
Zero-point vibrational energy (Hartree): 0.192879
Internal energy at 0 K (Hartree): -367.2274
Internal energy at 298.15 K (Hartree): -367.217085
Enthalpy at 298.15 K (Hartree): -367.21614
Free energy at 298.15 K (Hartree): -367.263136
Heat capacity at 298.15 K (cal/mol K): 37.746
Atomization energy at 0 K (kcal/mol): -2112.078577326
Atomization energy at 298.15 K (kcal/mol): -2125.1590024311
Atomization enthalpy at 298.15 K (kcal/mol): -2137.606270955
Atomization free energy at 298.15 K (kcal/mol): -1965.139814868