Molecule SMILES: CCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.01542, 1.3992, 1.07414
Dipole moment mu (Debye): 3.7526
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1132.8643
Zero-point vibrational energy (Hartree): 0.140692
Internal energy at 0 K (Hartree): -363.858638
Internal energy at 298.15 K (Hartree): -363.850001
Enthalpy at 298.15 K (Hartree): -363.849056
Free energy at 298.15 K (Hartree): -363.892261
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1648.534541481
Atomization energy at 298.15 K (kcal/mol): -1658.2239079501
Atomization enthalpy at 298.15 K (kcal/mol): -1667.706823958
Atomization free energy at 298.15 K (kcal/mol): -1535.8828707831