Molecule SMILES: C1C(CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 4.3447, 1.42422, 1.17666
Dipole moment mu (Debye): 2.6072
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0962
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 961.7501
Zero-point vibrational energy (Hartree): 0.094685
Internal energy at 0 K (Hartree): -398.586701
Internal energy at 298.15 K (Hartree): -398.57907
Enthalpy at 298.15 K (Hartree): -398.578126
Free energy at 298.15 K (Hartree): -398.620491
Heat capacity at 298.15 K (cal/mol K): 25.37
Atomization energy at 0 K (kcal/mol): -1341.901013613
Atomization energy at 298.15 K (kcal/mol): -1348.666815651
Atomization enthalpy at 298.15 K (kcal/mol): -1355.778375148
Atomization free energy at 298.15 K (kcal/mol): -1255.84003679