Molecule SMILES: OC1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 3.29516, 2.10945, 1.78689
Dipole moment mu (Debye): 3.5225
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 768.6508
Zero-point vibrational energy (Hartree): 0.107889
Internal energy at 0 K (Hartree): -382.547495
Internal energy at 298.15 K (Hartree): -382.541015
Enthalpy at 298.15 K (Hartree): -382.540071
Free energy at 298.15 K (Hartree): -382.577996
Heat capacity at 298.15 K (cal/mol K): 25.262
Atomization energy at 0 K (kcal/mol): -1465.9030671031
Atomization energy at 298.15 K (kcal/mol): -1474.280312253
Atomization enthalpy at 298.15 K (kcal/mol): -1481.984867755
Atomization free energy at 298.15 K (kcal/mol): -1371.4008392121