Molecule SMILES: C1CC23CCC2OC13
Rotational constants A, B, C (GHz): 3.80732, 2.23181, 1.70398
Dipole moment mu (Debye): 1.6751
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 811.1831
Zero-point vibrational energy (Hartree): 0.155402
Internal energy at 0 K (Hartree): -347.754522
Internal energy at 298.15 K (Hartree): -347.748029
Enthalpy at 298.15 K (Hartree): -347.747085
Free energy at 298.15 K (Hartree): -347.78493
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1731.8049857811
Atomization energy at 298.15 K (kcal/mol): -1743.728911799
Atomization enthalpy at 298.15 K (kcal/mol): -1753.805451321
Atomization free energy at 298.15 K (kcal/mol): -1610.758499681