Molecule SMILES: O=CC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.56348, 2.16551, 1.46395
Dipole moment mu (Debye): 3.1017
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 852.8988
Zero-point vibrational energy (Hartree): 0.094098
Internal energy at 0 K (Hartree): -398.587858
Internal energy at 298.15 K (Hartree): -398.580263
Enthalpy at 298.15 K (Hartree): -398.579319
Free energy at 298.15 K (Hartree): -398.62045
Heat capacity at 298.15 K (cal/mol K): 26.048
Atomization energy at 0 K (kcal/mol): -1342.627041526
Atomization energy at 298.15 K (kcal/mol): -1349.4154338881
Atomization enthalpy at 298.15 K (kcal/mol): -1356.526993385
Atomization free energy at 298.15 K (kcal/mol): -1255.8143089211