Molecule SMILES: COC1C2COCC12
Rotational constants A, B, C (GHz): 3.53413, 1.75486, 1.66274
Dipole moment mu (Debye): 2.2316
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 884.937
Zero-point vibrational energy (Hartree): 0.154491
Internal energy at 0 K (Hartree): -384.911145
Internal energy at 298.15 K (Hartree): -384.903523
Enthalpy at 298.15 K (Hartree): -384.902578
Free energy at 298.15 K (Hartree): -384.943249
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1693.411475125
Atomization energy at 298.15 K (kcal/mol): -1704.626315973
Atomization enthalpy at 298.15 K (kcal/mol): -1714.702227986
Atomization free energy at 298.15 K (kcal/mol): -1573.173220617