Molecule SMILES: CC1C2C(O)C2(C)C1=O
Rotational constants A, B, C (GHz): 2.11321, 1.64644, 1.26287
Dipole moment mu (Debye): 2.8666
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1104.9563
Zero-point vibrational energy (Hartree): 0.157074
Internal energy at 0 K (Hartree): -423.021557
Internal energy at 298.15 K (Hartree): -423.012104
Enthalpy at 298.15 K (Hartree): -423.01116
Free energy at 298.15 K (Hartree): -423.055414
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1858.847947885
Atomization energy at 298.15 K (kcal/mol): -1869.8030000071
Atomization enthalpy at 298.15 K (kcal/mol): -1880.4719080251
Atomization free energy at 298.15 K (kcal/mol): -1730.582598249