Molecule SMILES: OC1C2C3C2C1C3O
Rotational constants A, B, C (GHz): 3.77142, 2.00014, 1.65392
Dipole moment mu (Debye): 2.2069
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 804.3747
Zero-point vibrational energy (Hartree): 0.130863
Internal energy at 0 K (Hartree): -383.675804
Internal energy at 298.15 K (Hartree): -383.668953
Enthalpy at 298.15 K (Hartree): -383.668008
Free energy at 298.15 K (Hartree): -383.706418
Heat capacity at 298.15 K (cal/mol K): 27.204
Atomization energy at 0 K (kcal/mol): -1546.0754994701
Atomization energy at 298.15 K (kcal/mol): -1555.997044269
Atomization enthalpy at 298.15 K (kcal/mol): -1564.886964272
Atomization free energy at 298.15 K (kcal/mol): -1438.2732183241