Molecule SMILES: CC1(O)C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.29492, 1.54281, 1.34898
Dipole moment mu (Debye): 3.5771
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1051.7977
Zero-point vibrational energy (Hartree): 0.14759
Internal energy at 0 K (Hartree): -401.916881
Internal energy at 298.15 K (Hartree): -401.908571
Enthalpy at 298.15 K (Hartree): -401.907627
Free energy at 298.15 K (Hartree): -401.949373
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1781.2344972201
Atomization energy at 298.15 K (kcal/mol): -1792.018239385
Atomization enthalpy at 298.15 K (kcal/mol): -1802.094151398
Atomization free energy at 298.15 K (kcal/mol): -1658.745995438