Molecule SMILES: CC(O)(CC1CC1)C#N
Rotational constants A, B, C (GHz): 3.14718, 0.92621, 0.8839
Dipole moment mu (Debye): 3.4956
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1410.4023
Zero-point vibrational energy (Hartree): 0.168984
Internal energy at 0 K (Hartree): -403.149843
Internal energy at 298.15 K (Hartree): -403.139938
Enthalpy at 298.15 K (Hartree): -403.138994
Free energy at 298.15 K (Hartree): -403.184674
Heat capacity at 298.15 K (cal/mol K): 36.701
Atomization energy at 0 K (kcal/mol): -1927.077628964
Atomization energy at 298.15 K (kcal/mol): -1938.637599762
Atomization enthalpy at 298.15 K (kcal/mol): -1949.899503785
Atomization free energy at 298.15 K (kcal/mol): -1792.685908961