Molecule SMILES: C1CC23OC2CCC3O1
Rotational constants A, B, C (GHz): 2.81981, 1.79618, 1.3232
Dipole moment mu (Debye): 1.0407
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 996.8814
Zero-point vibrational energy (Hartree): 0.161692
Internal energy at 0 K (Hartree): -423.025632
Internal energy at 298.15 K (Hartree): -423.018313
Enthalpy at 298.15 K (Hartree): -423.017368
Free energy at 298.15 K (Hartree): -423.057641
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1861.40504706
Atomization energy at 298.15 K (kcal/mol): -1873.699203388
Atomization enthalpy at 298.15 K (kcal/mol): -1884.367483897
Atomization free energy at 298.15 K (kcal/mol): -1731.980060792