Molecule SMILES: CCC12CC(O1)C(C)=C2
Rotational constants A, B, C (GHz): 3.24625, 1.21883, 1.07621
Dipole moment mu (Debye): 1.6838
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1244.7764
Zero-point vibrational energy (Hartree): 0.181579
Internal energy at 0 K (Hartree): -387.060289
Internal energy at 298.15 K (Hartree): -387.051393
Enthalpy at 298.15 K (Hartree): -387.050449
Free energy at 298.15 K (Hartree): -387.093685
Heat capacity at 298.15 K (cal/mol K): 34.337
Atomization energy at 0 K (kcal/mol): -2019.4858593221
Atomization energy at 298.15 K (kcal/mol): -2032.5681669541
Atomization enthalpy at 298.15 K (kcal/mol): -2044.423066982
Atomization free energy at 298.15 K (kcal/mol): -1877.8162899371