Molecule SMILES: OC1CC1OC(=O)C#N
Rotational constants A, B, C (GHz): 3.36358, 0.96329, 0.90552
Dipole moment mu (Debye): 3.7497
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1287.4524
Zero-point vibrational energy (Hartree): 0.098483
Internal energy at 0 K (Hartree): -473.819247
Internal energy at 298.15 K (Hartree): -473.81039
Enthalpy at 298.15 K (Hartree): -473.809446
Free energy at 298.15 K (Hartree): -473.854422
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1447.3018178161
Atomization energy at 298.15 K (kcal/mol): -1454.186846564
Atomization enthalpy at 298.15 K (kcal/mol): -1461.890774557
Atomization free energy at 298.15 K (kcal/mol): -1352.726798881