Molecule SMILES: CC1CC2C(OC12)C#N
Rotational constants A, B, C (GHz): 4.47929, 1.05466, 0.9621
Dipole moment mu (Debye): 4.5523
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1242.9951
Zero-point vibrational energy (Hartree): 0.147874
Internal energy at 0 K (Hartree): -401.928355
Internal energy at 298.15 K (Hartree): -401.920138
Enthalpy at 298.15 K (Hartree): -401.919193
Free energy at 298.15 K (Hartree): -401.961521
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1788.4345354861
Atomization energy at 298.15 K (kcal/mol): -1799.2766359881
Atomization enthalpy at 298.15 K (kcal/mol): -1809.351920492
Atomization free energy at 298.15 K (kcal/mol): -1666.3689747701