Molecule SMILES: OC12CC1C1CCC1C2
Rotational constants A, B, C (GHz): 3.3889, 1.39777, 1.2281
Dipole moment mu (Debye): 1.1584
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1090.4565
Zero-point vibrational energy (Hartree): 0.184434
Internal energy at 0 K (Hartree): -387.074981
Internal energy at 298.15 K (Hartree): -387.067258
Enthalpy at 298.15 K (Hartree): -387.066314
Free energy at 298.15 K (Hartree): -387.106667
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -2028.70522155
Atomization energy at 298.15 K (kcal/mol): -2042.5235972391
Atomization enthalpy at 298.15 K (kcal/mol): -2054.378497267
Atomization free energy at 298.15 K (kcal/mol): -1885.9626117751