Molecule SMILES: OC1CC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 3.01075, 1.35044, 1.11204
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1163.4403
Zero-point vibrational energy (Hartree): 0.183871
Internal energy at 0 K (Hartree): -387.073426
Internal energy at 298.15 K (Hartree): -387.065286
Enthalpy at 298.15 K (Hartree): -387.064342
Free energy at 298.15 K (Hartree): -387.105768
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -2027.729445055
Atomization energy at 298.15 K (kcal/mol): -2041.286149491
Atomization enthalpy at 298.15 K (kcal/mol): -2053.141049519
Atomization free energy at 298.15 K (kcal/mol): -1885.3984811841