Molecule SMILES: COC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.8922, 1.31038, 1.17487
Dipole moment mu (Debye): 2.5533
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1101.3056
Zero-point vibrational energy (Hartree): 0.160131
Internal energy at 0 K (Hartree): -422.97428
Internal energy at 298.15 K (Hartree): -422.9667
Enthalpy at 298.15 K (Hartree): -422.965755
Free energy at 298.15 K (Hartree): -423.006499
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1829.1812048921
Atomization energy at 298.15 K (kcal/mol): -1841.311581371
Atomization enthalpy at 298.15 K (kcal/mol): -1851.97986188
Atomization free energy at 298.15 K (kcal/mol): -1699.887995514