Molecule SMILES: C1CC11OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.65674, 1.55718, 1.41406
Dipole moment mu (Debye): 2.6207
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 953.6566
Zero-point vibrational energy (Hartree): 0.13545
Internal energy at 0 K (Hartree): -421.728284
Internal energy at 298.15 K (Hartree): -421.721405
Enthalpy at 298.15 K (Hartree): -421.72046
Free energy at 298.15 K (Hartree): -421.75939
Heat capacity at 298.15 K (cal/mol K): 28.078
Atomization energy at 0 K (kcal/mol): -1675.159120842
Atomization energy at 298.15 K (kcal/mol): -1685.952275642
Atomization enthalpy at 298.15 K (kcal/mol): -1695.434564141
Atomization free energy at 298.15 K (kcal/mol): -1558.538455719