Molecule SMILES: O=C1C2OC2C2OC12
Rotational constants A, B, C (GHz): 3.42359, 2.62755, 1.78746
Dipole moment mu (Debye): 3.5541
Isotropic polarizability alpha (Bohr^3): 53.11
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 697.8175
Zero-point vibrational energy (Hartree): 0.083809
Internal energy at 0 K (Hartree): -418.433717
Internal energy at 298.15 K (Hartree): -418.427942
Enthalpy at 298.15 K (Hartree): -418.426997
Free energy at 298.15 K (Hartree): -418.463625
Heat capacity at 298.15 K (cal/mol K): 22.071
Atomization energy at 0 K (kcal/mol): -1258.1731152521
Atomization energy at 298.15 K (kcal/mol): -1265.21502125
Atomization enthalpy at 298.15 K (kcal/mol): -1271.732957233
Atomization free energy at 298.15 K (kcal/mol): -1176.413712624