Molecule SMILES: OC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.69904, 1.78344, 1.38227
Dipole moment mu (Debye): 2.5348
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 913.2889
Zero-point vibrational energy (Hartree): 0.155459
Internal energy at 0 K (Hartree): -384.937954
Internal energy at 298.15 K (Hartree): -384.930784
Enthalpy at 298.15 K (Hartree): -384.929839
Free energy at 298.15 K (Hartree): -384.96913
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1710.234363906
Atomization energy at 298.15 K (kcal/mol): -1721.732838822
Atomization enthalpy at 298.15 K (kcal/mol): -1731.808750835
Atomization free energy at 298.15 K (kcal/mol): -1589.413781046