Molecule SMILES: OC1CC(C=O)C11CO1
Rotational constants A, B, C (GHz): 2.64415, 1.27101, 0.98489
Dipole moment mu (Debye): 3.8002
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1191.9559
Zero-point vibrational energy (Hartree): 0.13342
Internal energy at 0 K (Hartree): -458.929193
Internal energy at 298.15 K (Hartree): -458.920339
Enthalpy at 298.15 K (Hartree): -458.919394
Free energy at 298.15 K (Hartree): -458.963385
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1664.5554737601
Atomization energy at 298.15 K (kcal/mol): -1674.108670776
Atomization enthalpy at 298.15 K (kcal/mol): -1683.590959275
Atomization free energy at 298.15 K (kcal/mol): -1549.6152777391