Molecule SMILES: CCC1(C)OC11COC1
Rotational constants A, B, C (GHz): 3.23637, 1.09186, 0.95143
Dipole moment mu (Debye): 2.1331
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1327.5252
Zero-point vibrational energy (Hartree): 0.17995
Internal energy at 0 K (Hartree): -424.194752
Internal energy at 298.15 K (Hartree): -424.18501
Enthalpy at 298.15 K (Hartree): -424.184065
Free energy at 298.15 K (Hartree): -424.229515
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1967.1867492261
Atomization energy at 298.15 K (kcal/mol): -1979.737556735
Atomization enthalpy at 298.15 K (kcal/mol): -1991.591829254
Atomization free energy at 298.15 K (kcal/mol): -1826.118960972