Molecule SMILES: CC1OC(=O)OC1C#N
Rotational constants A, B, C (GHz): 2.59381, 1.49064, 1.10825
Dipole moment mu (Debye): 5.0511
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.3118
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1064.8781
Zero-point vibrational energy (Hartree): 0.100886
Internal energy at 0 K (Hartree): -473.882242
Internal energy at 298.15 K (Hartree): -473.874329
Enthalpy at 298.15 K (Hartree): -473.873384
Free energy at 298.15 K (Hartree): -473.915322
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1486.8317472711
Atomization energy at 298.15 K (kcal/mol): -1494.309144515
Atomization enthalpy at 298.15 K (kcal/mol): -1502.012444999
Atomization free energy at 298.15 K (kcal/mol): -1390.942096981