Molecule SMILES: OC1C2OC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.94208, 1.65212, 1.6346
Dipole moment mu (Debye): 1.7269
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 933.3284
Zero-point vibrational energy (Hartree): 0.161948
Internal energy at 0 K (Hartree): -422.979505
Internal energy at 298.15 K (Hartree): -422.972611
Enthalpy at 298.15 K (Hartree): -422.971667
Free energy at 298.15 K (Hartree): -423.010374
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1832.4599394171
Atomization energy at 298.15 K (kcal/mol): -1845.02078707
Atomization enthalpy at 298.15 K (kcal/mol): -1855.689695088
Atomization free energy at 298.15 K (kcal/mol): -1702.319592889