Molecule SMILES: OC12C3CCC1C(=O)C23
Rotational constants A, B, C (GHz): 2.29435, 1.84623, 1.44605
Dipole moment mu (Debye): 2.474
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 963.1772
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -421.824842
Internal energy at 298.15 K (Hartree): -421.817514
Enthalpy at 298.15 K (Hartree): -421.81657
Free energy at 298.15 K (Hartree): -421.856427
Heat capacity at 298.15 K (cal/mol K): 29.241
Atomization energy at 0 K (kcal/mol): -1735.7501348641
Atomization energy at 298.15 K (kcal/mol): -1746.2615381231
Atomization enthalpy at 298.15 K (kcal/mol): -1755.744454131
Atomization free energy at 298.15 K (kcal/mol): -1619.430046552