Molecule SMILES: C1CC23CCC(O2)C13
Rotational constants A, B, C (GHz): 4.20062, 2.2024, 1.94292
Dipole moment mu (Debye): 1.6247
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 767.3384
Zero-point vibrational energy (Hartree): 0.156384
Internal energy at 0 K (Hartree): -347.752689
Internal energy at 298.15 K (Hartree): -347.74669
Enthalpy at 298.15 K (Hartree): -347.745746
Free energy at 298.15 K (Hartree): -347.782294
Heat capacity at 298.15 K (cal/mol K): 25.576
Atomization energy at 0 K (kcal/mol): -1730.654761784
Atomization energy at 298.15 K (kcal/mol): -1742.8886772481
Atomization enthalpy at 298.15 K (kcal/mol): -1752.96521677
Atomization free energy at 298.15 K (kcal/mol): -1609.104385957