Molecule SMILES: CCC12CCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.08272, 1.46721, 1.31037
Dipole moment mu (Debye): 1.4358
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1086.8692
Zero-point vibrational energy (Hartree): 0.18415
Internal energy at 0 K (Hartree): -387.101739
Internal energy at 298.15 K (Hartree): -387.093781
Enthalpy at 298.15 K (Hartree): -387.092837
Free energy at 298.15 K (Hartree): -387.133916
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -2045.4961073721
Atomization energy at 298.15 K (kcal/mol): -2059.1670184461
Atomization enthalpy at 298.15 K (kcal/mol): -2071.021918474
Atomization free energy at 298.15 K (kcal/mol): -1903.0616045161