Molecule SMILES: CC1(COC1)C2COC2
Rotational constants A, B, C (GHz): 3.24628, 1.09836, 1.08541
Dipole moment mu (Debye): 0.374
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1227.6195
Zero-point vibrational energy (Hartree): 0.182198
Internal energy at 0 K (Hartree): -424.176526
Internal energy at 298.15 K (Hartree): -424.167471
Enthalpy at 298.15 K (Hartree): -424.166527
Free energy at 298.15 K (Hartree): -424.211317
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1955.7497701921
Atomization energy at 298.15 K (kcal/mol): -1968.731676384
Atomization enthalpy at 298.15 K (kcal/mol): -1980.586576412
Atomization free energy at 298.15 K (kcal/mol): -1814.69955219