Molecule SMILES: CCC1(C)OC2COC12
Rotational constants A, B, C (GHz): 2.71774, 1.37073, 1.22865
Dipole moment mu (Debye): 1.1088
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1149.7898
Zero-point vibrational energy (Hartree): 0.181335
Internal energy at 0 K (Hartree): -424.193999
Internal energy at 298.15 K (Hartree): -424.185037
Enthalpy at 298.15 K (Hartree): -424.184093
Free energy at 298.15 K (Hartree): -424.227503
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1966.7142349491
Atomization energy at 298.15 K (kcal/mol): -1979.7544994781
Atomization enthalpy at 298.15 K (kcal/mol): -1991.6093995061
Atomization free energy at 298.15 K (kcal/mol): -1824.856412864