Molecule SMILES: C1C(CO1)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.03733, 1.47321, 1.03802
Dipole moment mu (Debye): 2.4837
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1156.899
Zero-point vibrational energy (Hartree): 0.122745
Internal energy at 0 K (Hartree): -437.876066
Internal energy at 298.15 K (Hartree): -437.867165
Enthalpy at 298.15 K (Hartree): -437.86622
Free energy at 298.15 K (Hartree): -437.911136
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1619.2894845361
Atomization energy at 298.15 K (kcal/mol): -1627.924635885
Atomization enthalpy at 298.15 K (kcal/mol): -1636.813928379
Atomization free energy at 298.15 K (kcal/mol): -1511.533639056