Molecule SMILES: OC1CCC2OCC12O
Rotational constants A, B, C (GHz): 2.09703, 1.82024, 1.39938
Dipole moment mu (Debye): 1.251
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1013.2263
Zero-point vibrational energy (Hartree): 0.159637
Internal energy at 0 K (Hartree): -460.151918
Internal energy at 298.15 K (Hartree): -460.143684
Enthalpy at 298.15 K (Hartree): -460.14274
Free energy at 298.15 K (Hartree): -460.18432
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1803.9747958711
Atomization energy at 298.15 K (kcal/mol): -1815.694153955
Atomization enthalpy at 298.15 K (kcal/mol): -1826.363061973
Atomization free energy at 298.15 K (kcal/mol): -1674.540396968