Molecule SMILES: OC1CC1COC1CC1
Rotational constants A, B, C (GHz): 4.74632, 0.68817, 0.64863
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1772.6537
Zero-point vibrational energy (Hartree): 0.180838
Internal energy at 0 K (Hartree): -424.175462
Internal energy at 298.15 K (Hartree): -424.165801
Enthalpy at 298.15 K (Hartree): -424.164856
Free energy at 298.15 K (Hartree): -424.211316
Heat capacity at 298.15 K (cal/mol K): 35.476
Atomization energy at 0 K (kcal/mol): -1955.082100616
Atomization energy at 298.15 K (kcal/mol): -1967.683736354
Atomization enthalpy at 298.15 K (kcal/mol): -1979.538008873
Atomization free energy at 298.15 K (kcal/mol): -1814.6989246811