Molecule SMILES: CC12COC1COCC2
Rotational constants A, B, C (GHz): 2.33554, 1.69029, 1.31817
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1070.2949
Zero-point vibrational energy (Hartree): 0.184077
Internal energy at 0 K (Hartree): -424.214926
Internal energy at 298.15 K (Hartree): -424.206812
Enthalpy at 298.15 K (Hartree): -424.205868
Free energy at 298.15 K (Hartree): -424.247305
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1979.8461157921
Atomization energy at 298.15 K (kcal/mol): -1993.4185079531
Atomization enthalpy at 298.15 K (kcal/mol): -2005.273407981
Atomization free energy at 298.15 K (kcal/mol): -1837.282346082