Molecule SMILES: COCCC1C2COC12
Rotational constants A, B, C (GHz): 4.54574, 0.71288, 0.69643
Dipole moment mu (Debye): 1.8399
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1706.4985
Zero-point vibrational energy (Hartree): 0.181689
Internal energy at 0 K (Hartree): -424.163052
Internal energy at 298.15 K (Hartree): -424.153725
Enthalpy at 298.15 K (Hartree): -424.152781
Free energy at 298.15 K (Hartree): -424.198474
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1947.2947139261
Atomization energy at 298.15 K (kcal/mol): -1960.1059376701
Atomization enthalpy at 298.15 K (kcal/mol): -1971.960837698
Atomization free energy at 298.15 K (kcal/mol): -1806.640454103