Molecule SMILES: OC1CC1C1CC1C#N
Rotational constants A, B, C (GHz): 3.2634, 1.0209, 0.84824
Dipole moment mu (Debye): 4.0992
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1343.668
Zero-point vibrational energy (Hartree): 0.147269
Internal energy at 0 K (Hartree): -401.929566
Internal energy at 298.15 K (Hartree): -401.920726
Enthalpy at 298.15 K (Hartree): -401.919782
Free energy at 298.15 K (Hartree): -401.963868
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -1789.1944488851
Atomization energy at 298.15 K (kcal/mol): -1799.6456112801
Atomization enthalpy at 298.15 K (kcal/mol): -1809.721523293
Atomization free energy at 298.15 K (kcal/mol): -1667.841738393