Molecule SMILES: CCOC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.04103, 1.00818, 0.96203
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1330.3908
Zero-point vibrational energy (Hartree): 0.182772
Internal energy at 0 K (Hartree): -424.197587
Internal energy at 298.15 K (Hartree): -424.189055
Enthalpy at 298.15 K (Hartree): -424.188111
Free energy at 298.15 K (Hartree): -424.231342
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1968.9657372411
Atomization energy at 298.15 K (kcal/mol): -1982.2758306401
Atomization enthalpy at 298.15 K (kcal/mol): -1994.130730668
Atomization free energy at 298.15 K (kcal/mol): -1827.265419915