Molecule SMILES: CC1(OCC(=O)O1)C#N
Rotational constants A, B, C (GHz): 2.71064, 1.37459, 1.26168
Dipole moment mu (Debye): 3.3902
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1035.0921
Zero-point vibrational energy (Hartree): 0.099435
Internal energy at 0 K (Hartree): -473.869848
Internal energy at 298.15 K (Hartree): -473.861758
Enthalpy at 298.15 K (Hartree): -473.860813
Free energy at 298.15 K (Hartree): -473.902767
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1479.0544007251
Atomization energy at 298.15 K (kcal/mol): -1486.420728876
Atomization enthalpy at 298.15 K (kcal/mol): -1494.12402936
Atomization free energy at 298.15 K (kcal/mol): -1383.063721486