Molecule SMILES: CCC1=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.23245, 1.17852, 0.96833
Dipole moment mu (Debye): 4.1653
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1235.7472
Zero-point vibrational energy (Hartree): 0.1355
Internal energy at 0 K (Hartree): -421.83262
Internal energy at 298.15 K (Hartree): -421.824433
Enthalpy at 298.15 K (Hartree): -421.823489
Free energy at 298.15 K (Hartree): -421.865932
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1740.6308998661
Atomization energy at 298.15 K (kcal/mol): -1750.6032728941
Atomization enthalpy at 298.15 K (kcal/mol): -1760.086188902
Atomization free energy at 298.15 K (kcal/mol): -1625.394519597