Molecule SMILES: CC(O)C1(CCC1)C#N
Rotational constants A, B, C (GHz): 1.9671, 1.49138, 1.22067
Dipole moment mu (Debye): 3.2325
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1163.5565
Zero-point vibrational energy (Hartree): 0.170086
Internal energy at 0 K (Hartree): -403.15831
Internal energy at 298.15 K (Hartree): -403.148736
Enthalpy at 298.15 K (Hartree): -403.147792
Free energy at 298.15 K (Hartree): -403.192566
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -1932.390747667
Atomization energy at 298.15 K (kcal/mol): -1944.158423944
Atomization enthalpy at 298.15 K (kcal/mol): -1955.420327967
Atomization free energy at 298.15 K (kcal/mol): -1797.638209989