Molecule SMILES: O=CCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.15797, 1.12597, 0.97388
Dipole moment mu (Debye): 2.7277
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1279.0734
Zero-point vibrational energy (Hartree): 0.182008
Internal energy at 0 K (Hartree): -387.076148
Internal energy at 298.15 K (Hartree): -387.067216
Enthalpy at 298.15 K (Hartree): -387.066271
Free energy at 298.15 K (Hartree): -387.111457
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -2029.437524553
Atomization energy at 298.15 K (kcal/mol): -2042.4972418611
Atomization enthalpy at 298.15 K (kcal/mol): -2054.35151438
Atomization free energy at 298.15 K (kcal/mol): -1888.968379885