Molecule SMILES: C1C(=O)C=CC(=O)CO1
Rotational constants A, B, C (GHz): 3.14044, 1.31863, 0.9796
Dipole moment mu (Debye): 0.5887
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.1015
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1134.8861
Zero-point vibrational energy (Hartree): 0.112511
Internal energy at 0 K (Hartree): -457.788313
Internal energy at 298.15 K (Hartree): -457.780513
Enthalpy at 298.15 K (Hartree): -457.779568
Free energy at 298.15 K (Hartree): -457.821825
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1576.4946257541
Atomization energy at 298.15 K (kcal/mol): -1584.932111768
Atomization enthalpy at 298.15 K (kcal/mol): -1593.228408257
Atomization free energy at 298.15 K (kcal/mol): -1474.498685385