Molecule SMILES: CC12OC1C1COC2C1
Rotational constants A, B, C (GHz): 2.98412, 1.71972, 1.62301
Dipole moment mu (Debye): 2.7766
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 936.0913
Zero-point vibrational energy (Hartree): 0.161084
Internal energy at 0 K (Hartree): -423.008986
Internal energy at 298.15 K (Hartree): -423.00196
Enthalpy at 298.15 K (Hartree): -423.001016
Free energy at 298.15 K (Hartree): -423.039942
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1850.9595322461
Atomization energy at 298.15 K (kcal/mol): -1863.4375487111
Atomization enthalpy at 298.15 K (kcal/mol): -1874.106456729
Atomization free energy at 298.15 K (kcal/mol): -1720.8737790011