Molecule SMILES: C1CC11C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.16307, 1.97406, 1.30694
Dipole moment mu (Debye): 1.8282
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1032.8833
Zero-point vibrational energy (Hartree): 0.158582
Internal energy at 0 K (Hartree): -385.812133
Internal energy at 298.15 K (Hartree): -385.804367
Enthalpy at 298.15 K (Hartree): -385.803423
Free energy at 298.15 K (Hartree): -385.844159
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1864.1083558321
Atomization energy at 298.15 K (kcal/mol): -1876.1226431461
Atomization enthalpy at 298.15 K (kcal/mol): -1886.791551164
Atomization free energy at 298.15 K (kcal/mol): -1734.950060889