Molecule SMILES: OCC1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.18406, 1.29775, 1.14686
Dipole moment mu (Debye): 2.8586
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1147.9298
Zero-point vibrational energy (Hartree): 0.185026
Internal energy at 0 K (Hartree): -424.210328
Internal energy at 298.15 K (Hartree): -424.202285
Enthalpy at 298.15 K (Hartree): -424.201341
Free energy at 298.15 K (Hartree): -424.243221
Heat capacity at 298.15 K (cal/mol K): 31.71
Atomization energy at 0 K (kcal/mol): -1976.9608294101
Atomization energy at 298.15 K (kcal/mol): -1990.5777747101
Atomization enthalpy at 298.15 K (kcal/mol): -2002.432674738
Atomization free energy at 298.15 K (kcal/mol): -1834.719599326