Molecule SMILES: OC1CCC11OCC1O
Rotational constants A, B, C (GHz): 2.35957, 1.4311, 1.38579
Dipole moment mu (Debye): 3.1653
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1071.8172
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -460.126224
Internal energy at 298.15 K (Hartree): -460.117501
Enthalpy at 298.15 K (Hartree): -460.116556
Free energy at 298.15 K (Hartree): -460.159597
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1787.8515796251
Atomization energy at 298.15 K (kcal/mol): -1799.2640858081
Atomization enthalpy at 298.15 K (kcal/mol): -1809.9323663171
Atomization free energy at 298.15 K (kcal/mol): -1659.026491961