Molecule SMILES: O=COC1COCCO1
Rotational constants A, B, C (GHz): 4.49813, 0.92543, 0.80477
Dipole moment mu (Debye): 3.9811
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1368.6802
Zero-point vibrational energy (Hartree): 0.136049
Internal energy at 0 K (Hartree): -496.11502
Internal energy at 298.15 K (Hartree): -496.106838
Enthalpy at 298.15 K (Hartree): -496.105894
Free energy at 298.15 K (Hartree): -496.148542
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1644.4877359401
Atomization energy at 298.15 K (kcal/mol): -1654.4619914951
Atomization enthalpy at 298.15 K (kcal/mol): -1663.944907503
Atomization free energy at 298.15 K (kcal/mol): -1528.8710852171