Molecule SMILES: C1CC23CC=CC(O2)C13
Rotational constants A, B, C (GHz): 3.36262, 1.77464, 1.47179
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 942.4759
Zero-point vibrational energy (Hartree): 0.161665
Internal energy at 0 K (Hartree): -385.855493
Internal energy at 298.15 K (Hartree): -385.848864
Enthalpy at 298.15 K (Hartree): -385.84792
Free energy at 298.15 K (Hartree): -385.885943
Heat capacity at 298.15 K (cal/mol K): 28.517
Atomization energy at 0 K (kcal/mol): -1891.3171460721
Atomization energy at 298.15 K (kcal/mol): -1904.0449111191
Atomization enthalpy at 298.15 K (kcal/mol): -1914.713819137
Atomization free energy at 298.15 K (kcal/mol): -1761.1698969451