Molecule SMILES: C1OC2CCC3OC3C12
Rotational constants A, B, C (GHz): 2.88447, 1.71808, 1.29665
Dipole moment mu (Debye): 2.6009
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1002.6084
Zero-point vibrational energy (Hartree): 0.162139
Internal energy at 0 K (Hartree): -423.003257
Internal energy at 298.15 K (Hartree): -422.996183
Enthalpy at 298.15 K (Hartree): -422.995239
Free energy at 298.15 K (Hartree): -423.034798
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1847.3645331851
Atomization energy at 298.15 K (kcal/mol): -1859.8124292181
Atomization enthalpy at 298.15 K (kcal/mol): -1870.481337236
Atomization free energy at 298.15 K (kcal/mol): -1717.6458727051