Molecule SMILES: CC1OC11CCC1C#N
Rotational constants A, B, C (GHz): 2.36927, 1.35622, 1.05687
Dipole moment mu (Debye): 3.757
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1195.3086
Zero-point vibrational energy (Hartree): 0.146707
Internal energy at 0 K (Hartree): -401.942019
Internal energy at 298.15 K (Hartree): -401.933258
Enthalpy at 298.15 K (Hartree): -401.932314
Free energy at 298.15 K (Hartree): -401.975709
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -1797.0088184621
Atomization energy at 298.15 K (kcal/mol): -1807.5095540681
Atomization enthalpy at 298.15 K (kcal/mol): -1817.585466081
Atomization free energy at 298.15 K (kcal/mol): -1675.272072462