Molecule SMILES: O=C1OC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.99915, 1.96582, 1.56236
Dipole moment mu (Debye): 4.3083
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 849.9652
Zero-point vibrational energy (Hartree): 0.115215
Internal energy at 0 K (Hartree): -457.780604
Internal energy at 298.15 K (Hartree): -457.774476
Enthalpy at 298.15 K (Hartree): -457.773532
Free energy at 298.15 K (Hartree): -457.811181
Heat capacity at 298.15 K (cal/mol K): 24.61
Atomization energy at 0 K (kcal/mol): -1571.657158873
Atomization energy at 298.15 K (kcal/mol): -1581.1438399351
Atomization enthalpy at 298.15 K (kcal/mol): -1589.440763933
Atomization free energy at 298.15 K (kcal/mol): -1467.819479589