Molecule SMILES: C1CC11CCCC2OC12
Rotational constants A, B, C (GHz): 2.71587, 1.57183, 1.21236
Dipole moment mu (Debye): 1.767
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1101.8641
Zero-point vibrational energy (Hartree): 0.18487
Internal energy at 0 K (Hartree): -387.080617
Internal energy at 298.15 K (Hartree): -387.072913
Enthalpy at 298.15 K (Hartree): -387.071968
Free energy at 298.15 K (Hartree): -387.112534
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -2032.2418622741
Atomization energy at 298.15 K (kcal/mol): -2046.0721606341
Atomization enthalpy at 298.15 K (kcal/mol): -2057.926433153
Atomization free energy at 298.15 K (kcal/mol): -1889.6442070781