Molecule SMILES: C1OC2C3COC2C1C3
Rotational constants A, B, C (GHz): 3.25363, 1.72954, 1.71889
Dipole moment mu (Debye): 0.9922
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 891.5073
Zero-point vibrational energy (Hartree): 0.164024
Internal energy at 0 K (Hartree): -423.032804
Internal energy at 298.15 K (Hartree): -423.026639
Enthalpy at 298.15 K (Hartree): -423.025695
Free energy at 298.15 K (Hartree): -423.063006
Heat capacity at 298.15 K (cal/mol K): 26.454
Atomization energy at 0 K (kcal/mol): -1865.9055416081
Atomization energy at 298.15 K (kcal/mol): -1878.923843322
Atomization enthalpy at 298.15 K (kcal/mol): -1889.59275134
Atomization free energy at 298.15 K (kcal/mol): -1735.346646577