Molecule SMILES: OC1C2OC2C2COC12
Rotational constants A, B, C (GHz): 2.44022, 2.1275, 1.49177
Dipole moment mu (Debye): 3.4699
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 903.5855
Zero-point vibrational energy (Hartree): 0.137793
Internal energy at 0 K (Hartree): -458.924459
Internal energy at 298.15 K (Hartree): -458.917539
Enthalpy at 298.15 K (Hartree): -458.916595
Free energy at 298.15 K (Hartree): -458.955708
Heat capacity at 298.15 K (cal/mol K): 27.662
Atomization energy at 0 K (kcal/mol): -1661.5848461541
Atomization energy at 298.15 K (kcal/mol): -1672.351645576
Atomization enthalpy at 298.15 K (kcal/mol): -1681.834561584
Atomization free energy at 298.15 K (kcal/mol): -1544.797891146