Molecule SMILES: O=C1OCOC2COC12
Rotational constants A, B, C (GHz): 2.43431, 2.03086, 1.21926
Dipole moment mu (Debye): 4.8347
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 963.736
Zero-point vibrational energy (Hartree): 0.113836
Internal energy at 0 K (Hartree): -494.898657
Internal energy at 298.15 K (Hartree): -494.891537
Enthalpy at 298.15 K (Hartree): -494.890593
Free energy at 298.15 K (Hartree): -494.931088
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1509.0606260871
Atomization energy at 298.15 K (kcal/mol): -1517.9241907121
Atomization enthalpy at 298.15 K (kcal/mol): -1526.2211147101
Atomization free energy at 298.15 K (kcal/mol): -1406.130324817