Molecule SMILES: O=C1COC2COC12
Rotational constants A, B, C (GHz): 3.50623, 2.28262, 1.62506
Dipole moment mu (Debye): 2.5505
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 769.6116
Zero-point vibrational energy (Hartree): 0.107674
Internal energy at 0 K (Hartree): -419.661265
Internal energy at 298.15 K (Hartree): -419.654783
Enthalpy at 298.15 K (Hartree): -419.653839
Free energy at 298.15 K (Hartree): -419.692371
Heat capacity at 298.15 K (cal/mol K): 23.754
Atomization energy at 0 K (kcal/mol): -1400.6189132701
Atomization energy at 298.15 K (kcal/mol): -1408.994275893
Atomization enthalpy at 298.15 K (kcal/mol): -1416.698831395
Atomization free energy at 298.15 K (kcal/mol): -1306.240304652