Molecule SMILES: COC1C2COC12C
Rotational constants A, B, C (GHz): 3.60698, 1.67009, 1.41025
Dipole moment mu (Debye): 2.5132
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 960.8883
Zero-point vibrational energy (Hartree): 0.152127
Internal energy at 0 K (Hartree): -384.883769
Internal energy at 298.15 K (Hartree): -384.87551
Enthalpy at 298.15 K (Hartree): -384.874566
Free energy at 298.15 K (Hartree): -384.916331
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1676.232788741
Atomization energy at 298.15 K (kcal/mol): -1687.047906356
Atomization enthalpy at 298.15 K (kcal/mol): -1697.124445878
Atomization free energy at 298.15 K (kcal/mol): -1556.2819333551