Molecule SMILES: O=C1CC2(CC12)C1CC1
Rotational constants A, B, C (GHz): 3.45363, 1.14049, 1.01182
Dipole moment mu (Debye): 3.589
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1225.445
Zero-point vibrational energy (Hartree): 0.159203
Internal energy at 0 K (Hartree): -385.868928
Internal energy at 298.15 K (Hartree): -385.860871
Enthalpy at 298.15 K (Hartree): -385.859927
Free energy at 298.15 K (Hartree): -385.901956
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1899.747729487
Atomization energy at 298.15 K (kcal/mol): -1911.579411682
Atomization enthalpy at 298.15 K (kcal/mol): -1922.2483197
Atomization free energy at 298.15 K (kcal/mol): -1771.218198562