Molecule SMILES: CC1OC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.21538, 1.89687, 1.48079
Dipole moment mu (Debye): 0.874
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 901.225
Zero-point vibrational energy (Hartree): 0.136098
Internal energy at 0 K (Hartree): -421.702092
Internal energy at 298.15 K (Hartree): -421.695461
Enthalpy at 298.15 K (Hartree): -421.694517
Free energy at 298.15 K (Hartree): -421.732772
Heat capacity at 298.15 K (cal/mol K): 27.516
Atomization energy at 0 K (kcal/mol): -1658.7234051141
Atomization energy at 298.15 K (kcal/mol): -1669.6721821461
Atomization enthalpy at 298.15 K (kcal/mol): -1679.155098154
Atomization free energy at 298.15 K (kcal/mol): -1541.835421157