Molecule SMILES: C1COCOCCO1
Rotational constants A, B, C (GHz): 2.68718, 2.43812, 1.50568
Dipole moment mu (Debye): 0.7667
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 868.0675
Zero-point vibrational energy (Hartree): 0.155712
Internal energy at 0 K (Hartree): -422.057592
Internal energy at 298.15 K (Hartree): -422.050379
Enthalpy at 298.15 K (Hartree): -422.049435
Free energy at 298.15 K (Hartree): -422.088869
Heat capacity at 298.15 K (cal/mol K): 27.599
Atomization energy at 0 K (kcal/mol): -1648.6324328851
Atomization energy at 298.15 K (kcal/mol): -1660.103297405
Atomization enthalpy at 298.15 K (kcal/mol): -1670.179836927
Atomization free energy at 298.15 K (kcal/mol): -1527.619204762