Molecule SMILES: CC1C(O)CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.24849, 1.67114, 1.13403
Dipole moment mu (Debye): 5.1194
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.146
Electronic spatial extent r2 (Bohr^2): 1088.3742
Zero-point vibrational energy (Hartree): 0.134215
Internal energy at 0 K (Hartree): -459.000256
Internal energy at 298.15 K (Hartree): -458.991455
Enthalpy at 298.15 K (Hartree): -458.99051
Free energy at 298.15 K (Hartree): -459.033827
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1709.1481458271
Atomization energy at 298.15 K (kcal/mol): -1718.7346008201
Atomization enthalpy at 298.15 K (kcal/mol): -1728.216889319
Atomization free energy at 298.15 K (kcal/mol): -1593.8182667171