Molecule SMILES: O1CC2CC3CC2(C1)C3
Rotational constants A, B, C (GHz): 3.12474, 1.67374, 1.38364
Dipole moment mu (Debye): 1.799
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1000.7087
Zero-point vibrational energy (Hartree): 0.186897
Internal energy at 0 K (Hartree): -387.076468
Internal energy at 298.15 K (Hartree): -387.069561
Enthalpy at 298.15 K (Hartree): -387.068617
Free energy at 298.15 K (Hartree): -387.107645
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -2029.638327433
Atomization energy at 298.15 K (kcal/mol): -2043.968750466
Atomization enthalpy at 298.15 K (kcal/mol): -2055.823650494
Atomization free energy at 298.15 K (kcal/mol): -1886.576315577