Molecule SMILES: OC1CC2COC(C1)O2
Rotational constants A, B, C (GHz): 2.47852, 1.78838, 1.73888
Dipole moment mu (Debye): 1.1504
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 917.5004
Zero-point vibrational energy (Hartree): 0.162859
Internal energy at 0 K (Hartree): -460.178483
Internal energy at 298.15 K (Hartree): -460.171507
Enthalpy at 298.15 K (Hartree): -460.170563
Free energy at 298.15 K (Hartree): -460.209472
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1820.6445724561
Atomization energy at 298.15 K (kcal/mol): -1833.153336862
Atomization enthalpy at 298.15 K (kcal/mol): -1843.82224488
Atomization free energy at 298.15 K (kcal/mol): -1690.3235033361