Molecule SMILES: OC12CC3C(CC13)OC2
Rotational constants A, B, C (GHz): 2.7197, 1.82627, 1.67639
Dipole moment mu (Debye): 0.6571
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 910.6462
Zero-point vibrational energy (Hartree): 0.161323
Internal energy at 0 K (Hartree): -422.993304
Internal energy at 298.15 K (Hartree): -422.986406
Enthalpy at 298.15 K (Hartree): -422.985462
Free energy at 298.15 K (Hartree): -423.023949
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1841.1189361081
Atomization energy at 298.15 K (kcal/mol): -1853.677273725
Atomization enthalpy at 298.15 K (kcal/mol): -1864.346181743
Atomization free energy at 298.15 K (kcal/mol): -1710.8380275641