Molecule SMILES: CN1CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.45322, 1.97982, 1.74895
Dipole moment mu (Debye): 3.2519
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 899.0723
Zero-point vibrational energy (Hartree): 0.153117
Internal energy at 0 K (Hartree): -343.980773
Internal energy at 298.15 K (Hartree): -343.972235
Enthalpy at 298.15 K (Hartree): -343.971291
Free energy at 298.15 K (Hartree): -344.013318
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1712.904414701
Atomization energy at 298.15 K (kcal/mol): -1723.5444573051
Atomization enthalpy at 298.15 K (kcal/mol): -1733.620996827
Atomization free energy at 298.15 K (kcal/mol): -1592.838725168