Molecule SMILES: O=C(CC#N)C1CCO1
Rotational constants A, B, C (GHz): 2.64005, 1.27855, 0.94572
Dipole moment mu (Debye): 0.0602
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1206.8348
Zero-point vibrational energy (Hartree): 0.122865
Internal energy at 0 K (Hartree): -437.886621
Internal energy at 298.15 K (Hartree): -437.877722
Enthalpy at 298.15 K (Hartree): -437.876778
Free energy at 298.15 K (Hartree): -437.922021
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1625.912842031
Atomization energy at 298.15 K (kcal/mol): -1634.5492483981
Atomization enthalpy at 298.15 K (kcal/mol): -1643.439168401
Atomization free energy at 298.15 K (kcal/mol): -1518.364074521