Molecule SMILES: CC1=CC(=O)C(C1)C=O
Rotational constants A, B, C (GHz): 2.2881, 1.42405, 0.9724
Dipole moment mu (Debye): 3.7041
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1213.8385
Zero-point vibrational energy (Hartree): 0.134617
Internal energy at 0 K (Hartree): -421.885342
Internal energy at 298.15 K (Hartree): -421.876688
Enthalpy at 298.15 K (Hartree): -421.875744
Free energy at 298.15 K (Hartree): -421.91932
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1773.7144293641
Atomization energy at 298.15 K (kcal/mol): -1783.393755689
Atomization enthalpy at 298.15 K (kcal/mol): -1792.876671697
Atomization free energy at 298.15 K (kcal/mol): -1658.8959700891