Molecule SMILES: OC12CCCC1C2C#N
Rotational constants A, B, C (GHz): 2.23229, 1.62108, 1.29651
Dipole moment mu (Debye): 3.2631
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1050.4865
Zero-point vibrational energy (Hartree): 0.149013
Internal energy at 0 K (Hartree): -401.966764
Internal energy at 298.15 K (Hartree): -401.958657
Enthalpy at 298.15 K (Hartree): -401.957712
Free energy at 298.15 K (Hartree): -401.999197
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1812.5365286671
Atomization energy at 298.15 K (kcal/mol): -1823.4476551591
Atomization enthalpy at 298.15 K (kcal/mol): -1833.522939663
Atomization free energy at 298.15 K (kcal/mol): -1690.0110038541