Molecule SMILES: CC12COC1C1(O)CC21
Rotational constants A, B, C (GHz): 2.63523, 1.57075, 1.36587
Dipole moment mu (Debye): 0.9557
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1034.3289
Zero-point vibrational energy (Hartree): 0.158312
Internal energy at 0 K (Hartree): -422.962607
Internal energy at 298.15 K (Hartree): -422.954472
Enthalpy at 298.15 K (Hartree): -422.953528
Free energy at 298.15 K (Hartree): -422.994629
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1821.8562923351
Atomization energy at 298.15 K (kcal/mol): -1833.638401319
Atomization enthalpy at 298.15 K (kcal/mol): -1844.307309337
Atomization free energy at 298.15 K (kcal/mol): -1692.439463684