Molecule SMILES: OC1CC2OCCC12
Rotational constants A, B, C (GHz): 3.32711, 2.04182, 1.66748
Dipole moment mu (Debye): 0.4053
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 835.0408
Zero-point vibrational energy (Hartree): 0.155601
Internal energy at 0 K (Hartree): -384.931117
Internal energy at 298.15 K (Hartree): -384.924077
Enthalpy at 298.15 K (Hartree): -384.923133
Free energy at 298.15 K (Hartree): -384.962494
Heat capacity at 298.15 K (cal/mol K): 27.591
Atomization energy at 0 K (kcal/mol): -1705.944084873
Atomization energy at 298.15 K (kcal/mol): -1717.524135959
Atomization enthalpy at 298.15 K (kcal/mol): -1727.600675481
Atomization free energy at 298.15 K (kcal/mol): -1585.2496313221