Molecule SMILES: CC1C(CC=O)C1C=O
Rotational constants A, B, C (GHz): 1.88251, 1.23767, 0.88404
Dipole moment mu (Debye): 5.0852
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1361.783
Zero-point vibrational energy (Hartree): 0.156261
Internal energy at 0 K (Hartree): -423.030731
Internal energy at 298.15 K (Hartree): -423.020836
Enthalpy at 298.15 K (Hartree): -423.019892
Free energy at 298.15 K (Hartree): -423.067043
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1864.6047154511
Atomization energy at 298.15 K (kcal/mol): -1875.282408595
Atomization enthalpy at 298.15 K (kcal/mol): -1885.9513166131
Atomization free energy at 298.15 K (kcal/mol): -1737.8799004101