Molecule SMILES: CC(CC1CCO1)C#N
Rotational constants A, B, C (GHz): 3.5889, 0.82016, 0.7688
Dipole moment mu (Debye): 4.6913
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1541.5921
Zero-point vibrational energy (Hartree): 0.170623
Internal energy at 0 K (Hartree): -403.150928
Internal energy at 298.15 K (Hartree): -403.141336
Enthalpy at 298.15 K (Hartree): -403.140392
Free energy at 298.15 K (Hartree): -403.186714
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1927.7584762291
Atomization energy at 298.15 K (kcal/mol): -1939.5148573441
Atomization enthalpy at 298.15 K (kcal/mol): -1950.776761367
Atomization free energy at 298.15 K (kcal/mol): -1793.9660273211