Molecule SMILES: OC1CCC2COC1O2
Rotational constants A, B, C (GHz): 2.66052, 1.75051, 1.52104
Dipole moment mu (Debye): 2.4669
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 951.4726
Zero-point vibrational energy (Hartree): 0.16259
Internal energy at 0 K (Hartree): -460.178659
Internal energy at 298.15 K (Hartree): -460.171474
Enthalpy at 298.15 K (Hartree): -460.17053
Free energy at 298.15 K (Hartree): -460.209962
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1820.7550140401
Atomization energy at 298.15 K (kcal/mol): -1833.132629065
Atomization enthalpy at 298.15 K (kcal/mol): -1843.801537083
Atomization free energy at 298.15 K (kcal/mol): -1690.6309827461