Molecule SMILES: CC1(O)CC1(CO)C#N
Rotational constants A, B, C (GHz): 1.92163, 1.64465, 1.05565
Dipole moment mu (Debye): 4.6471
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1164.4233
Zero-point vibrational energy (Hartree): 0.145131
Internal energy at 0 K (Hartree): -439.077629
Internal energy at 298.15 K (Hartree): -439.067773
Enthalpy at 298.15 K (Hartree): -439.066829
Free energy at 298.15 K (Hartree): -439.111861
Heat capacity at 298.15 K (cal/mol K): 36.313
Atomization energy at 0 K (kcal/mol): -1745.4294611891
Atomization energy at 298.15 K (kcal/mol): -1755.242446931
Atomization enthalpy at 298.15 K (kcal/mol): -1765.318358944
Atomization free energy at 298.15 K (kcal/mol): -1623.7768013951