Molecule SMILES: CCC12CC1C(O)C2
Rotational constants A, B, C (GHz): 4.83846, 1.26934, 1.17757
Dipole moment mu (Debye): 1.4485
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1099.9881
Zero-point vibrational energy (Hartree): 0.176687
Internal energy at 0 K (Hartree): -348.979809
Internal energy at 298.15 K (Hartree): -348.971389
Enthalpy at 298.15 K (Hartree): -348.970445
Free energy at 298.15 K (Hartree): -349.012498
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1872.83198595
Atomization energy at 298.15 K (kcal/mol): -1885.3238076131
Atomization enthalpy at 298.15 K (kcal/mol): -1896.586339145
Atomization free energy at 298.15 K (kcal/mol): -1739.8458861071