Molecule SMILES: C1C2CCC11OCCC21
Rotational constants A, B, C (GHz): 3.26193, 1.65623, 1.41286
Dipole moment mu (Debye): 1.354
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 999.634
Zero-point vibrational energy (Hartree): 0.186859
Internal energy at 0 K (Hartree): -387.079424
Internal energy at 298.15 K (Hartree): -387.072547
Enthalpy at 298.15 K (Hartree): -387.071603
Free energy at 298.15 K (Hartree): -387.110503
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -2031.4932440371
Atomization energy at 298.15 K (kcal/mol): -2045.8424923401
Atomization enthalpy at 298.15 K (kcal/mol): -2057.697392368
Atomization free energy at 298.15 K (kcal/mol): -1888.3697362991