Molecule SMILES: CC1C(C=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.79325, 1.32935, 0.99976
Dipole moment mu (Debye): 1.8251
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1164.4111
Zero-point vibrational energy (Hartree): 0.134984
Internal energy at 0 K (Hartree): -421.87025
Internal energy at 298.15 K (Hartree): -421.861686
Enthalpy at 298.15 K (Hartree): -421.860742
Free energy at 298.15 K (Hartree): -421.904287
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1764.2440635361
Atomization energy at 298.15 K (kcal/mol): -1773.9798656711
Atomization enthalpy at 298.15 K (kcal/mol): -1783.4627816791
Atomization free energy at 298.15 K (kcal/mol): -1649.462627292