Molecule SMILES: OC12C3OC4CC(C13)C24
Rotational constants A, B, C (GHz): 3.3068, 1.79411, 1.59578
Dipole moment mu (Debye): 0.5643
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 879.6123
Zero-point vibrational energy (Hartree): 0.137654
Internal energy at 0 K (Hartree): -421.76703
Internal energy at 298.15 K (Hartree): -421.76058
Enthalpy at 298.15 K (Hartree): -421.759636
Free energy at 298.15 K (Hartree): -421.797417
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -1699.472584556
Atomization energy at 298.15 K (kcal/mol): -1710.534940717
Atomization enthalpy at 298.15 K (kcal/mol): -1720.017856725
Atomization free energy at 298.15 K (kcal/mol): -1582.400740462