Molecule SMILES: O=C1CCC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.44797, 1.00825, 0.86417
Dipole moment mu (Debye): 2.0297
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1268.3435
Zero-point vibrational energy (Hartree): 0.125692
Internal energy at 0 K (Hartree): -400.799834
Internal energy at 298.15 K (Hartree): -400.792024
Enthalpy at 298.15 K (Hartree): -400.79108
Free energy at 298.15 K (Hartree): -400.832584
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1708.129071211
Atomization energy at 298.15 K (kcal/mol): -1717.4494623881
Atomization enthalpy at 298.15 K (kcal/mol): -1726.339382391
Atomization free energy at 298.15 K (kcal/mol): -1599.1734285231