Molecule SMILES: CCC1C2C3CC2(O)C13
Rotational constants A, B, C (GHz): 3.50779, 1.12673, 1.00687
Dipole moment mu (Debye): 1.2546
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1280.5967
Zero-point vibrational energy (Hartree): 0.182111
Internal energy at 0 K (Hartree): -387.020335
Internal energy at 298.15 K (Hartree): -387.011826
Enthalpy at 298.15 K (Hartree): -387.010882
Free energy at 298.15 K (Hartree): -387.053327
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1994.4143647361
Atomization energy at 298.15 K (kcal/mol): -2007.7395183511
Atomization enthalpy at 298.15 K (kcal/mol): -2019.594418379
Atomization free energy at 298.15 K (kcal/mol): -1852.4912817151