Molecule SMILES: O=C1CC2CCOC1O2
Rotational constants A, B, C (GHz): 2.60105, 1.81137, 1.55484
Dipole moment mu (Debye): 3.2897
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 918.3648
Zero-point vibrational energy (Hartree): 0.138364
Internal energy at 0 K (Hartree): -458.988998
Internal energy at 298.15 K (Hartree): -458.98216
Enthalpy at 298.15 K (Hartree): -458.981216
Free energy at 298.15 K (Hartree): -459.020195
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1702.0836495051
Atomization energy at 298.15 K (kcal/mol): -1712.9019046651
Atomization enthalpy at 298.15 K (kcal/mol): -1722.384820673
Atomization free energy at 298.15 K (kcal/mol): -1585.264064029