Molecule SMILES: C1C2OCCC3CCC123
Rotational constants A, B, C (GHz): 2.40148, 1.91116, 1.32129
Dipole moment mu (Debye): 1.4148
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1034.9731
Zero-point vibrational energy (Hartree): 0.185091
Internal energy at 0 K (Hartree): -387.070783
Internal energy at 298.15 K (Hartree): -387.063341
Enthalpy at 298.15 K (Hartree): -387.062397
Free energy at 298.15 K (Hartree): -387.102309
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -2026.0709387681
Atomization energy at 298.15 K (kcal/mol): -2040.065644486
Atomization enthalpy at 298.15 K (kcal/mol): -2051.920544514
Atomization free energy at 298.15 K (kcal/mol): -1883.227927553