Molecule SMILES: CC1(CN1CCO)C#N
Rotational constants A, B, C (GHz): 3.25337, 0.89899, 0.82855
Dipole moment mu (Debye): 3.5203
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1441.5437
Zero-point vibrational energy (Hartree): 0.15771
Internal energy at 0 K (Hartree): -419.183532
Internal energy at 298.15 K (Hartree): -419.173689
Enthalpy at 298.15 K (Hartree): -419.172745
Free energy at 298.15 K (Hartree): -419.218879
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1799.6136083211
Atomization energy at 298.15 K (kcal/mol): -1810.3233044241
Atomization enthalpy at 298.15 K (kcal/mol): -1820.992212442
Atomization free energy at 298.15 K (kcal/mol): -1671.9230569291