Molecule SMILES: OC1CCC=CC2CC12
Rotational constants A, B, C (GHz): 2.30898, 1.65506, 1.07934
Dipole moment mu (Debye): 1.2372
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1158.0139
Zero-point vibrational energy (Hartree): 0.184773
Internal energy at 0 K (Hartree): -387.08428
Internal energy at 298.15 K (Hartree): -387.076004
Enthalpy at 298.15 K (Hartree): -387.07506
Free energy at 298.15 K (Hartree): -387.116993
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -2034.540427741
Atomization energy at 298.15 K (kcal/mol): -2048.011790953
Atomization enthalpy at 298.15 K (kcal/mol): -2059.866690981
Atomization free energy at 298.15 K (kcal/mol): -1892.4422697091