Molecule SMILES: OC1CCC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.70043, 1.34526, 1.04736
Dipole moment mu (Debye): 4.4541
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1132.9067
Zero-point vibrational energy (Hartree): 0.124379
Internal energy at 0 K (Hartree): -437.924176
Internal energy at 298.15 K (Hartree): -437.915854
Enthalpy at 298.15 K (Hartree): -437.91491
Free energy at 298.15 K (Hartree): -437.957778
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1649.4789425261
Atomization energy at 298.15 K (kcal/mol): -1658.4774215861
Atomization enthalpy at 298.15 K (kcal/mol): -1667.367341589
Atomization free energy at 298.15 K (kcal/mol): -1540.8019138341