Molecule SMILES: CC1OCC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.54731, 1.46161, 1.3053
Dipole moment mu (Debye): 2.1605
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1114.5263
Zero-point vibrational energy (Hartree): 0.182755
Internal energy at 0 K (Hartree): -424.224611
Internal energy at 298.15 K (Hartree): -424.215832
Enthalpy at 298.15 K (Hartree): -424.214888
Free energy at 298.15 K (Hartree): -424.2573
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1985.9235404571
Atomization energy at 298.15 K (kcal/mol): -1999.078639133
Atomization enthalpy at 298.15 K (kcal/mol): -2010.933539161
Atomization free energy at 298.15 K (kcal/mol): -1843.5542985371