Molecule SMILES: C1OC23CCC(CC2)C13
Rotational constants A, B, C (GHz): 2.67378, 1.83077, 1.63854
Dipole moment mu (Debye): 1.8948
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 950.2907
Zero-point vibrational energy (Hartree): 0.186846
Internal energy at 0 K (Hartree): -387.054441
Internal energy at 298.15 K (Hartree): -387.047726
Enthalpy at 298.15 K (Hartree): -387.046782
Free energy at 298.15 K (Hartree): -387.085028
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -2015.81618669
Atomization energy at 298.15 K (kcal/mol): -2030.2670914511
Atomization enthalpy at 298.15 K (kcal/mol): -2042.121991479
Atomization free energy at 298.15 K (kcal/mol): -1872.383944524