Molecule SMILES: OC1C2CCC=CC12
Rotational constants A, B, C (GHz): 3.19376, 2.04395, 1.7453
Dipole moment mu (Debye): 1.5869
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 837.8447
Zero-point vibrational energy (Hartree): 0.156067
Internal energy at 0 K (Hartree): -347.799169
Internal energy at 298.15 K (Hartree): -347.792152
Enthalpy at 298.15 K (Hartree): -347.791207
Free energy at 298.15 K (Hartree): -347.83013
Heat capacity at 298.15 K (cal/mol K): 28.024
Atomization energy at 0 K (kcal/mol): -1759.821380104
Atomization energy at 298.15 K (kcal/mol): -1771.416491406
Atomization enthalpy at 298.15 K (kcal/mol): -1781.492403419
Atomization free energy at 298.15 K (kcal/mol): -1639.121906481