Molecule SMILES: CC12CCOC1C1OC21
Rotational constants A, B, C (GHz): 2.19233, 2.08991, 1.55755
Dipole moment mu (Debye): 2.2396
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 952.247
Zero-point vibrational energy (Hartree): 0.160085
Internal energy at 0 K (Hartree): -422.990499
Internal energy at 298.15 K (Hartree): -422.982979
Enthalpy at 298.15 K (Hartree): -422.982034
Free energy at 298.15 K (Hartree): -423.022102
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1839.3587733631
Atomization energy at 298.15 K (kcal/mol): -1851.526800382
Atomization enthalpy at 298.15 K (kcal/mol): -1862.195080891
Atomization free energy at 298.15 K (kcal/mol): -1709.679018441