Molecule SMILES: CC1C2OC3C2OC13C
Rotational constants A, B, C (GHz): 2.22745, 2.19119, 1.53219
Dipole moment mu (Debye): 0.5427
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 948.2119
Zero-point vibrational energy (Hartree): 0.159153
Internal energy at 0 K (Hartree): -422.982632
Internal energy at 298.15 K (Hartree): -422.975033
Enthalpy at 298.15 K (Hartree): -422.974089
Free energy at 298.15 K (Hartree): -423.014166
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1834.4221600601
Atomization energy at 298.15 K (kcal/mol): -1846.540613868
Atomization enthalpy at 298.15 K (kcal/mol): -1857.209521886
Atomization free energy at 298.15 K (kcal/mol): -1704.699107017