Molecule SMILES: CC1C2CC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.32983, 1.82918, 1.15537
Dipole moment mu (Debye): 4.8855
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1055.7786
Zero-point vibrational energy (Hartree): 0.135716
Internal energy at 0 K (Hartree): -421.856804
Internal energy at 298.15 K (Hartree): -421.848759
Enthalpy at 298.15 K (Hartree): -421.847815
Free energy at 298.15 K (Hartree): -421.88947
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1755.8065775221
Atomization energy at 298.15 K (kcal/mol): -1765.8680568281
Atomization enthalpy at 298.15 K (kcal/mol): -1775.3509728361
Atomization free energy at 298.15 K (kcal/mol): -1640.1648264391