Molecule SMILES: CC1=C(C(=O)CC1)C#N
Rotational constants A, B, C (GHz): 2.02813, 1.78218, 0.96547
Dipole moment mu (Debye): 6.7185
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1170.75
Zero-point vibrational energy (Hartree): 0.123986
Internal energy at 0 K (Hartree): -400.818236
Internal energy at 298.15 K (Hartree): -400.809646
Enthalpy at 298.15 K (Hartree): -400.808702
Free energy at 298.15 K (Hartree): -400.851946
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1719.6764918291
Atomization energy at 298.15 K (kcal/mol): -1728.507425986
Atomization enthalpy at 298.15 K (kcal/mol): -1737.397345989
Atomization free energy at 298.15 K (kcal/mol): -1611.323257781