Molecule SMILES: C1C2OC34COC3C2C14
Rotational constants A, B, C (GHz): 3.7575, 1.75941, 1.65488
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 860.3275
Zero-point vibrational energy (Hartree): 0.137926
Internal energy at 0 K (Hartree): -421.714477
Internal energy at 298.15 K (Hartree): -421.708567
Enthalpy at 298.15 K (Hartree): -421.707623
Free energy at 298.15 K (Hartree): -421.744354
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1666.495104079
Atomization energy at 298.15 K (kcal/mol): -1677.8963151
Atomization enthalpy at 298.15 K (kcal/mol): -1687.379231108
Atomization free energy at 298.15 K (kcal/mol): -1549.103230395