Molecule SMILES: CC1C2OC1C2O
Rotational constants A, B, C (GHz): 5.02232, 2.34859, 1.96436
Dipole moment mu (Debye): 1.7702
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 690.9659
Zero-point vibrational energy (Hartree): 0.124389
Internal energy at 0 K (Hartree): -345.578846
Internal energy at 298.15 K (Hartree): -345.572337
Enthalpy at 298.15 K (Hartree): -345.571393
Free energy at 298.15 K (Hartree): -345.608816
Heat capacity at 298.15 K (cal/mol K): 24.99
Atomization energy at 0 K (kcal/mol): -1389.081532796
Atomization energy at 298.15 K (kcal/mol): -1398.32850542
Atomization enthalpy at 298.15 K (kcal/mol): -1406.626684436
Atomization free energy at 298.15 K (kcal/mol): -1290.002254259