Molecule SMILES: OC1(CCCC1=O)C#N
Rotational constants A, B, C (GHz): 1.99981, 1.69812, 1.40801
Dipole moment mu (Debye): 4.173
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1013.5638
Zero-point vibrational energy (Hartree): 0.123924
Internal energy at 0 K (Hartree): -437.926716
Internal energy at 298.15 K (Hartree): -437.918374
Enthalpy at 298.15 K (Hartree): -437.91743
Free energy at 298.15 K (Hartree): -437.959784
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1651.0728153861
Atomization energy at 298.15 K (kcal/mol): -1660.058744266
Atomization enthalpy at 298.15 K (kcal/mol): -1668.9486642691
Atomization free energy at 298.15 K (kcal/mol): -1542.0606968881