Molecule SMILES: OC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.60686, 1.91917, 1.68785
Dipole moment mu (Debye): 3.0426
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 785.8894
Zero-point vibrational energy (Hartree): 0.131864
Internal energy at 0 K (Hartree): -383.673617
Internal energy at 298.15 K (Hartree): -383.667439
Enthalpy at 298.15 K (Hartree): -383.666494
Free energy at 298.15 K (Hartree): -383.703768
Heat capacity at 298.15 K (cal/mol K): 24.998
Atomization energy at 0 K (kcal/mol): -1544.703137287
Atomization energy at 298.15 K (kcal/mol): -1555.0469956431
Atomization enthalpy at 298.15 K (kcal/mol): -1563.936915646
Atomization free energy at 298.15 K (kcal/mol): -1436.610319474