Molecule SMILES: OC1C2OC2C2CCC12
Rotational constants A, B, C (GHz): 2.52863, 1.89715, 1.41216
Dipole moment mu (Debye): 1.9525
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 969.0109
Zero-point vibrational energy (Hartree): 0.161264
Internal energy at 0 K (Hartree): -423.001613
Internal energy at 298.15 K (Hartree): -422.994217
Enthalpy at 298.15 K (Hartree): -422.993273
Free energy at 298.15 K (Hartree): -423.033427
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1846.3329083891
Atomization energy at 298.15 K (kcal/mol): -1858.578746524
Atomization enthalpy at 298.15 K (kcal/mol): -1869.247654542
Atomization free energy at 298.15 K (kcal/mol): -1716.785557866