Molecule SMILES: CC(C(O)C#N)C1CC1
Rotational constants A, B, C (GHz): 2.96342, 1.04739, 0.83683
Dipole moment mu (Debye): 3.5927
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1388.9485
Zero-point vibrational energy (Hartree): 0.169248
Internal energy at 0 K (Hartree): -403.145644
Internal energy at 298.15 K (Hartree): -403.135635
Enthalpy at 298.15 K (Hartree): -403.134691
Free energy at 298.15 K (Hartree): -403.180975
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -1924.4427186731
Atomization energy at 298.15 K (kcal/mol): -1935.937428535
Atomization enthalpy at 298.15 K (kcal/mol): -1947.199332558
Atomization free energy at 298.15 K (kcal/mol): -1790.36475317