Molecule SMILES: CCC1=C(C(=O)OC1)C
Rotational constants A, B, C (GHz): 2.79329, 1.21984, 0.91394
Dipole moment mu (Debye): 5.0747
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1304.6755
Zero-point vibrational energy (Hartree): 0.158524
Internal energy at 0 K (Hartree): -423.096312
Internal energy at 298.15 K (Hartree): -423.086898
Enthalpy at 298.15 K (Hartree): -423.085954
Free energy at 298.15 K (Hartree): -423.131519
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1905.7573831801
Atomization energy at 298.15 K (kcal/mol): -1916.7369081531
Atomization enthalpy at 298.15 K (kcal/mol): -1927.4058161711
Atomization free energy at 298.15 K (kcal/mol): -1778.3391706941