Molecule SMILES: C1OC11C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.14788, 1.88649, 1.53251
Dipole moment mu (Debye): 1.0579
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 887.7865
Zero-point vibrational energy (Hartree): 0.13772
Internal energy at 0 K (Hartree): -421.750714
Internal energy at 298.15 K (Hartree): -421.744448
Enthalpy at 298.15 K (Hartree): -421.743504
Free energy at 298.15 K (Hartree): -421.781113
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1689.2341477121
Atomization energy at 298.15 K (kcal/mol): -1700.411965529
Atomization enthalpy at 298.15 K (kcal/mol): -1709.894881537
Atomization free energy at 298.15 K (kcal/mol): -1572.1698337261