Molecule SMILES: C1C2OC3C4C(OC13)C24
Rotational constants A, B, C (GHz): 2.87738, 2.3711, 2.01138
Dipole moment mu (Debye): 0.7621
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 772.3708
Zero-point vibrational energy (Hartree): 0.140807
Internal energy at 0 K (Hartree): -421.814927
Internal energy at 298.15 K (Hartree): -421.809664
Enthalpy at 298.15 K (Hartree): -421.80872
Free energy at 298.15 K (Hartree): -421.844235
Heat capacity at 298.15 K (cal/mol K): 23.856
Atomization energy at 0 K (kcal/mol): -1729.5283831291
Atomization energy at 298.15 K (kcal/mol): -1741.335592473
Atomization enthalpy at 298.15 K (kcal/mol): -1750.818508481
Atomization free energy at 298.15 K (kcal/mol): -1611.7794568241