Molecule SMILES: CC1=CCc2c1con2
Rotational constants A, B, C (GHz): 3.17589, 1.59253, 1.07474
Dipole moment mu (Debye): 3.4796
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1073.7205
Zero-point vibrational energy (Hartree): 0.125855
Internal energy at 0 K (Hartree): -400.758092
Internal energy at 298.15 K (Hartree): -400.75097
Enthalpy at 298.15 K (Hartree): -400.750026
Free energy at 298.15 K (Hartree): -400.789509
Heat capacity at 298.15 K (cal/mol K): 27.79
Atomization energy at 0 K (kcal/mol): -1681.935590533
Atomization energy at 298.15 K (kcal/mol): -1691.6877079021
Atomization enthalpy at 298.15 K (kcal/mol): -1700.577627905
Atomization free energy at 298.15 K (kcal/mol): -1572.1434783481