Molecule SMILES: OC1CCCC=C1C#N
Rotational constants A, B, C (GHz): 2.70188, 1.37505, 0.96096
Dipole moment mu (Debye): 4.2387
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1204.4787
Zero-point vibrational energy (Hartree): 0.149219
Internal energy at 0 K (Hartree): -401.986155
Internal energy at 298.15 K (Hartree): -401.977811
Enthalpy at 298.15 K (Hartree): -401.976867
Free energy at 298.15 K (Hartree): -402.019102
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1824.7045556861
Atomization energy at 298.15 K (kcal/mol): -1835.466962545
Atomization enthalpy at 298.15 K (kcal/mol): -1845.542874558
Atomization free energy at 298.15 K (kcal/mol): -1702.5015704991