Molecule SMILES: OC1CC=CCC1C#N
Rotational constants A, B, C (GHz): 2.04719, 1.67606, 1.26979
Dipole moment mu (Debye): 3.1797
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1069.9073
Zero-point vibrational energy (Hartree): 0.149171
Internal energy at 0 K (Hartree): -401.980304
Internal energy at 298.15 K (Hartree): -401.972038
Enthalpy at 298.15 K (Hartree): -401.971093
Free energy at 298.15 K (Hartree): -402.013076
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1821.0330005271
Atomization energy at 298.15 K (kcal/mol): -1831.844353088
Atomization enthalpy at 298.15 K (kcal/mol): -1841.919637592
Atomization free energy at 298.15 K (kcal/mol): -1698.720201265