Molecule SMILES: O=C1COC2C3OC1C23
Rotational constants A, B, C (GHz): 3.02918, 1.86732, 1.41537
Dipole moment mu (Debye): 3.332
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 892.3229
Zero-point vibrational energy (Hartree): 0.113413
Internal energy at 0 K (Hartree): -457.718833
Internal energy at 298.15 K (Hartree): -457.71222
Enthalpy at 298.15 K (Hartree): -457.711276
Free energy at 298.15 K (Hartree): -457.750022
Heat capacity at 298.15 K (cal/mol K): 25.905
Atomization energy at 0 K (kcal/mol): -1532.8953004341
Atomization energy at 298.15 K (kcal/mol): -1542.077639631
Atomization enthalpy at 298.15 K (kcal/mol): -1550.374563629
Atomization free energy at 298.15 K (kcal/mol): -1429.441656658