Molecule SMILES: O=C1CC2COC1C2
Rotational constants A, B, C (GHz): 3.60959, 2.14458, 1.93146
Dipole moment mu (Debye): 3.6219
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 755.6525
Zero-point vibrational energy (Hartree): 0.132948
Internal energy at 0 K (Hartree): -383.765643
Internal energy at 298.15 K (Hartree): -383.75954
Enthalpy at 298.15 K (Hartree): -383.758596
Free energy at 298.15 K (Hartree): -383.79577
Heat capacity at 298.15 K (cal/mol K): 24.462
Atomization energy at 0 K (kcal/mol): -1602.4502805211
Atomization energy at 298.15 K (kcal/mol): -1612.841202052
Atomization enthalpy at 298.15 K (kcal/mol): -1621.731749564
Atomization free energy at 298.15 K (kcal/mol): -1494.342402492