Molecule SMILES: OCCC12COC1C2O
Rotational constants A, B, C (GHz): 3.26926, 0.92998, 0.84532
Dipole moment mu (Debye): 1.2689
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1400.4386
Zero-point vibrational energy (Hartree): 0.157985
Internal energy at 0 K (Hartree): -460.10044
Internal energy at 298.15 K (Hartree): -460.091254
Enthalpy at 298.15 K (Hartree): -460.09031
Free energy at 298.15 K (Hartree): -460.134967
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1771.6718875691
Atomization energy at 298.15 K (kcal/mol): -1782.7938570851
Atomization enthalpy at 298.15 K (kcal/mol): -1793.462765103
Atomization free energy at 298.15 K (kcal/mol): -1643.570945291