Molecule SMILES: OC1CC(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.94784, 0.93114, 0.83773
Dipole moment mu (Debye): 3.6131
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1336.424
Zero-point vibrational energy (Hartree): 0.122905
Internal energy at 0 K (Hartree): -437.888675
Internal energy at 298.15 K (Hartree): -437.87977
Enthalpy at 298.15 K (Hartree): -437.878826
Free energy at 298.15 K (Hartree): -437.923416
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1627.2017455171
Atomization energy at 298.15 K (kcal/mol): -1635.83438683
Atomization enthalpy at 298.15 K (kcal/mol): -1644.724306833
Atomization free energy at 298.15 K (kcal/mol): -1519.2394495761