Molecule SMILES: O=C1OC2CC3COC123
Rotational constants A, B, C (GHz): 2.95289, 1.76763, 1.31313
Dipole moment mu (Debye): 4.7799
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 941.5296
Zero-point vibrational energy (Hartree): 0.113558
Internal energy at 0 K (Hartree): -457.735644
Internal energy at 298.15 K (Hartree): -457.728963
Enthalpy at 298.15 K (Hartree): -457.728019
Free energy at 298.15 K (Hartree): -457.766825
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1543.4443542331
Atomization energy at 298.15 K (kcal/mol): -1552.5840228181
Atomization enthalpy at 298.15 K (kcal/mol): -1560.880946816
Atomization free energy at 298.15 K (kcal/mol): -1439.985690385