Molecule SMILES: CC1(O)CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.13591, 1.48434, 1.36061
Dipole moment mu (Debye): 5.3657
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1106.0353
Zero-point vibrational energy (Hartree): 0.16892
Internal energy at 0 K (Hartree): -403.160733
Internal energy at 298.15 K (Hartree): -403.151055
Enthalpy at 298.15 K (Hartree): -403.150111
Free energy at 298.15 K (Hartree): -403.194357
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -1933.9112019741
Atomization energy at 298.15 K (kcal/mol): -1945.613617315
Atomization enthalpy at 298.15 K (kcal/mol): -1956.875521338
Atomization free energy at 298.15 K (kcal/mol): -1798.7620786081