Molecule SMILES: OC12CCC11CC(C2)O1
Rotational constants A, B, C (GHz): 2.58521, 1.98615, 1.65279
Dipole moment mu (Debye): 1.5842
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 909.2867
Zero-point vibrational energy (Hartree): 0.160288
Internal energy at 0 K (Hartree): -422.972418
Internal energy at 298.15 K (Hartree): -422.965218
Enthalpy at 298.15 K (Hartree): -422.964274
Free energy at 298.15 K (Hartree): -423.003331
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1828.0127831341
Atomization energy at 298.15 K (kcal/mol): -1840.3816130331
Atomization enthalpy at 298.15 K (kcal/mol): -1851.050521051
Atomization free energy at 298.15 K (kcal/mol): -1697.9000470021