Molecule SMILES: C1CC23CC4C(O2)C4C13
Rotational constants A, B, C (GHz): 3.31582, 1.88949, 1.73882
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 873.726
Zero-point vibrational energy (Hartree): 0.163017
Internal energy at 0 K (Hartree): -385.854603
Internal energy at 298.15 K (Hartree): -385.848574
Enthalpy at 298.15 K (Hartree): -385.84763
Free energy at 298.15 K (Hartree): -385.884472
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1890.7586630621
Atomization energy at 298.15 K (kcal/mol): -1903.8629335091
Atomization enthalpy at 298.15 K (kcal/mol): -1914.531841527
Atomization free energy at 298.15 K (kcal/mol): -1760.2468312061