Molecule SMILES: CC1CC(O)C2COC12
Rotational constants A, B, C (GHz): 2.44706, 1.57282, 1.14237
Dipole moment mu (Debye): 0.5177
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1135.8628
Zero-point vibrational energy (Hartree): 0.183635
Internal energy at 0 K (Hartree): -424.223158
Internal energy at 298.15 K (Hartree): -424.214642
Enthalpy at 298.15 K (Hartree): -424.213698
Free energy at 298.15 K (Hartree): -424.256015
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1985.0117698801
Atomization energy at 298.15 K (kcal/mol): -1998.3319034231
Atomization enthalpy at 298.15 K (kcal/mol): -2010.1868034511
Atomization free energy at 298.15 K (kcal/mol): -1842.747949472