Molecule SMILES: CC1OCCC11COC1
Rotational constants A, B, C (GHz): 2.61588, 1.44467, 1.14935
Dipole moment mu (Debye): 0.9088
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1143.5576
Zero-point vibrational energy (Hartree): 0.183153
Internal energy at 0 K (Hartree): -424.210505
Internal energy at 298.15 K (Hartree): -424.201852
Enthalpy at 298.15 K (Hartree): -424.200908
Free energy at 298.15 K (Hartree): -424.244569
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1977.0718985031
Atomization energy at 298.15 K (kcal/mol): -1990.3060633131
Atomization enthalpy at 298.15 K (kcal/mol): -2002.160963341
Atomization free energy at 298.15 K (kcal/mol): -1835.565481458