Molecule SMILES: CC1OC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.46281, 1.43146, 1.38138
Dipole moment mu (Debye): 1.068
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1026.1139
Zero-point vibrational energy (Hartree): 0.160342
Internal energy at 0 K (Hartree): -423.001879
Internal energy at 298.15 K (Hartree): -422.994442
Enthalpy at 298.15 K (Hartree): -422.993498
Free energy at 298.15 K (Hartree): -423.033734
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1846.499825783
Atomization energy at 298.15 K (kcal/mol): -1858.7199360491
Atomization enthalpy at 298.15 K (kcal/mol): -1869.388844067
Atomization free energy at 298.15 K (kcal/mol): -1716.9782031291