Molecule SMILES: CC1CC1C(C=O)C=O
Rotational constants A, B, C (GHz): 1.88509, 1.33135, 0.90541
Dipole moment mu (Debye): 3.2225
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1327.1182
Zero-point vibrational energy (Hartree): 0.155768
Internal energy at 0 K (Hartree): -423.026283
Internal energy at 298.15 K (Hartree): -423.016258
Enthalpy at 298.15 K (Hartree): -423.015314
Free energy at 298.15 K (Hartree): -423.062916
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1861.813555419
Atomization energy at 298.15 K (kcal/mol): -1872.4096723931
Atomization enthalpy at 298.15 K (kcal/mol): -1883.078580411
Atomization free energy at 298.15 K (kcal/mol): -1735.290170767