Molecule SMILES: CCC1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.41163, 1.17075, 0.84948
Dipole moment mu (Debye): 2.2036
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1350.7463
Zero-point vibrational energy (Hartree): 0.146256
Internal energy at 0 K (Hartree): -401.9796
Internal energy at 298.15 K (Hartree): -401.970377
Enthalpy at 298.15 K (Hartree): -401.969433
Free energy at 298.15 K (Hartree): -402.014306
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1820.5912341911
Atomization energy at 298.15 K (kcal/mol): -1830.8020606391
Atomization enthalpy at 298.15 K (kcal/mol): -1840.877972652
Atomization free energy at 298.15 K (kcal/mol): -1699.492037335