Molecule SMILES: C1CC(=O)C2(CC2)C=C1
Rotational constants A, B, C (GHz): 2.57712, 1.68036, 1.14032
Dipole moment mu (Debye): 2.4892
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1097.3811
Zero-point vibrational energy (Hartree): 0.160629
Internal energy at 0 K (Hartree): -385.920669
Internal energy at 298.15 K (Hartree): -385.912806
Enthalpy at 298.15 K (Hartree): -385.911861
Free energy at 298.15 K (Hartree): -385.953084
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1932.215672656
Atomization energy at 298.15 K (kcal/mol): -1944.1690915971
Atomization enthalpy at 298.15 K (kcal/mol): -1954.837372106
Atomization free energy at 298.15 K (kcal/mol): -1803.3014787141