Molecule SMILES: C1OC2CCOCC1O2
Rotational constants A, B, C (GHz): 2.41279, 1.98049, 1.48859
Dipole moment mu (Debye): 1.171
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 949.8204
Zero-point vibrational energy (Hartree): 0.16228
Internal energy at 0 K (Hartree): -460.163299
Internal energy at 298.15 K (Hartree): -460.156036
Enthalpy at 298.15 K (Hartree): -460.155092
Free energy at 298.15 K (Hartree): -460.195397
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1811.1164758001
Atomization energy at 298.15 K (kcal/mol): -1823.445145123
Atomization enthalpy at 298.15 K (kcal/mol): -1834.114053141
Atomization free energy at 298.15 K (kcal/mol): -1681.491314161