Molecule SMILES: C1CC23CCCCC12O3
Rotational constants A, B, C (GHz): 2.84556, 1.67083, 1.32695
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1048.1887
Zero-point vibrational energy (Hartree): 0.185022
Internal energy at 0 K (Hartree): -387.081346
Internal energy at 298.15 K (Hartree): -387.073853
Enthalpy at 298.15 K (Hartree): -387.072909
Free energy at 298.15 K (Hartree): -387.112827
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -2032.6993163351
Atomization energy at 298.15 K (kcal/mol): -2046.6620190941
Atomization enthalpy at 298.15 K (kcal/mol): -2058.516919122
Atomization free energy at 298.15 K (kcal/mol): -1889.8280672151