Molecule SMILES: OC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.45415, 2.05419, 1.93748
Dipole moment mu (Debye): 2.2342
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 735.6903
Zero-point vibrational energy (Hartree): 0.132838
Internal energy at 0 K (Hartree): -383.690029
Internal energy at 298.15 K (Hartree): -383.684173
Enthalpy at 298.15 K (Hartree): -383.683229
Free energy at 298.15 K (Hartree): -383.719659
Heat capacity at 298.15 K (cal/mol K): 24.378
Atomization energy at 0 K (kcal/mol): -1555.001814995
Atomization energy at 298.15 K (kcal/mol): -1565.547731249
Atomization enthalpy at 298.15 K (kcal/mol): -1574.438278761
Atomization free energy at 298.15 K (kcal/mol): -1446.5820649931