Molecule SMILES: C(C1CO1)C1CCO1
Rotational constants A, B, C (GHz): 6.34426, 1.03306, 0.98915
Dipole moment mu (Debye): 2.4394
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1211.3908
Zero-point vibrational energy (Hartree): 0.153579
Internal energy at 0 K (Hartree): -384.895493
Internal energy at 298.15 K (Hartree): -384.887534
Enthalpy at 298.15 K (Hartree): -384.88659
Free energy at 298.15 K (Hartree): -384.929098
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1683.589704257
Atomization energy at 298.15 K (kcal/mol): -1694.593074572
Atomization enthalpy at 298.15 K (kcal/mol): -1704.669614094
Atomization free energy at 298.15 K (kcal/mol): -1564.293340758