Molecule SMILES: C1CC23C4CC(C12)C3O4
Rotational constants A, B, C (GHz): 3.25275, 1.80474, 1.61999
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 905.2538
Zero-point vibrational energy (Hartree): 0.161521
Internal energy at 0 K (Hartree): -385.776933
Internal energy at 298.15 K (Hartree): -385.770643
Enthalpy at 298.15 K (Hartree): -385.769699
Free energy at 298.15 K (Hartree): -385.80712
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1842.020039032
Atomization energy at 298.15 K (kcal/mol): -1854.9605296301
Atomization enthalpy at 298.15 K (kcal/mol): -1865.629437648
Atomization free energy at 298.15 K (kcal/mol): -1711.7077550381