Molecule SMILES: C1CC2(CC(=O)C2)C=C1
Rotational constants A, B, C (GHz): 4.36656, 1.04531, 0.99854
Dipole moment mu (Debye): 2.9586
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1234.345
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -385.912762
Internal energy at 298.15 K (Hartree): -385.904797
Enthalpy at 298.15 K (Hartree): -385.903853
Free energy at 298.15 K (Hartree): -385.945855
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1927.253958993
Atomization energy at 298.15 K (kcal/mol): -1939.1433720161
Atomization enthalpy at 298.15 K (kcal/mol): -1949.812280034
Atomization free energy at 298.15 K (kcal/mol): -1798.765216153