Molecule SMILES: CC1C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 3.53527, 1.84888, 1.44744
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 878.7348
Zero-point vibrational energy (Hartree): 0.12982
Internal energy at 0 K (Hartree): -383.694039
Internal energy at 298.15 K (Hartree): -383.686574
Enthalpy at 298.15 K (Hartree): -383.68563
Free energy at 298.15 K (Hartree): -383.72537
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1557.518126085
Atomization energy at 298.15 K (kcal/mol): -1567.0543803581
Atomization enthalpy at 298.15 K (kcal/mol): -1575.94492787
Atomization free energy at 298.15 K (kcal/mol): -1450.165768892