Molecule SMILES: CCC1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.66916, 1.21331, 0.96745
Dipole moment mu (Debye): 4.2747
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1262.3638
Zero-point vibrational energy (Hartree): 0.146753
Internal energy at 0 K (Hartree): -401.927884
Internal energy at 298.15 K (Hartree): -401.919203
Enthalpy at 298.15 K (Hartree): -401.918259
Free energy at 298.15 K (Hartree): -401.961521
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1788.1389787471
Atomization energy at 298.15 K (kcal/mol): -1798.689915073
Atomization enthalpy at 298.15 K (kcal/mol): -1808.765827086
Atomization free energy at 298.15 K (kcal/mol): -1666.3689747701